(Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid

C12H9N3O4 — CID 174569443

IUPAC(Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid
SMILESNOC(=O)/C=C(\C(=O)O)c1ncc2ccccc2n1
InChIInChI=1S/C12H9N3O4/c13-19-10(16)5-8(12(17)18)11-14-6-7-3-1-2-4-9(7)15-11/h1-6H,13H2,(H,17,18)/b8-5-
InChIKeyUMNXMQUFOMXVPC-YVMONPNESA-N
MW259.22 g/mol
LogP0.51
Rot. Bonds3

About (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid

(Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid (PubChem CID 174569443) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid
PubChem CID174569443
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name(Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid
SMILESNOC(=O)/C=C(\C(=O)O)c1ncc2ccccc2n1
InChIInChI=1S/C12H9N3O4/c13-19-10(16)5-8(12(17)18)11-14-6-7-3-1-2-4-9(7)15-11/h1-6H,13H2,(H,17,18)/b8-5-
InChIKeyUMNXMQUFOMXVPC-YVMONPNESA-N
XLogP0.51
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

quinazoline-2-carboxylate
CID 19006949
3-phenyl-1-quinazolin-2-ylprop-2-en-1-one
CID 174920996
(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid
CID 150385292
ethyl quinazoline-2-carboximidate
CID 151326271
amino carbamate;1H-quinazolin-2-one
CID 174813406
2-phenylquinazoline
CID 158733567
N-propan-2-yl-2-(quinazolin-2-ylamino)acetamide
CID 114788884
2-anilino-N-quinazolin-2-ylacetamide
CID 174985574
2-methyl-2-quinazolin-2-ylsulfanylpropanoic acid
CID 114788764
methyl 3-methyl-2-(quinazolin-2-ylamino)butanoate
CID 114788545
3-methyl-3-(quinazolin-2-ylamino)butanamide
CID 106097327
ethyl 2-[propan-2-yl(quinazolin-2-yl)amino]acetate
CID 114789698

Frequently Asked Questions

What is the IUPAC name of (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid?
The IUPAC name of (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid (CID 174569443) is (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid?
The canonical SMILES for (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid is NOC(=O)/C=C(\C(=O)O)c1ncc2ccccc2n1.
What is the InChIKey of (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid?
The InChIKey is UMNXMQUFOMXVPC-YVMONPNESA-N. The full InChI is InChI=1S/C12H9N3O4/c13-19-10(16)5-8(12(17)18)11-14-6-7-3-1-2-4-9(7)15-11/h1-6H,13H2,(H,17,18)/b8-5-.
What are the key properties of (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid?
(Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid has a molecular weight of 259.22 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-aminooxy-4-oxo-2-quinazolin-2-ylbut-2-enoic acid is sourced from PubChem (CID 174569443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).