ISDA: 8TCX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZR9

IUPAC Name: 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(=O)c2ccccc2[nH]1

InChI: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)

InChI Key: SDQJTWBNWQABLE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H6 N2 O4

Molecular weight: 206.155

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 1

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
OpenEye OEToolkits	2.0.7	2,4-bis(oxidanylidene)-1~{H}-quinazoline-6-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc2NC(=O)NC(=O)c2c1
InChI	InChI	1.06	InChI=1S/C9H6N2O4/c12-7-5-3-4(8(13)14)1-2-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)
InChIKey	InChI	1.06	FDJXVHKCNJIHTB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc2NC(=O)NC(=O)c2c1
SMILES	CACTVS	3.385	OC(=O)c1ccc2NC(=O)NC(=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)C(=O)NC(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)C(=O)NC(=O)N2

Chemical Database Mapping