ISDA: 8S4X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1H42

IUPAC Name: 2-(4-tert-butylphenyl)-8-nitroquinazolin-4(3H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(-c2ccccc2)nc2ccccc12

InChI: InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)

InChI Key: VDULOAUXSMYUMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H17 N3 O3

Molecular weight: 323.346

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(4-tert-butylphenyl)-8-nitroquinazolin-4(3H)-one
OpenEye OEToolkits	3.1.0.0	2-(4-~{tert}-butylphenyl)-8-nitro-3~{H}-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)c1ccc(cc1)C1=Nc2c(cccc2[N+]([O-])=O)C(=O)N1
InChI	InChI	1.06	InChI=1S/C18H17N3O3/c1-18(2,3)12-9-7-11(8-10-12)16-19-15-13(17(22)20-16)5-4-6-14(15)21(23)24/h4-10H,1-3H3,(H,19,20,22)
InChIKey	InChI	1.06	ODVNULDGCIKONH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3[N+]([O-])=O)C(=O)N2
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3[N+]([O-])=O)C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3[N+](=O)[O-])C(=O)N2
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3[N+](=O)[O-])C(=O)N2