N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide

C16H11N5O2 — CID 135527903

IUPACN-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
SMILESN#CC(=NNc1cccc(O)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H11N5O2/c17-9-14(21-20-10-4-3-5-11(22)8-10)15-18-13-7-2-1-6-12(13)16(23)19-15/h1-8,20,22H,(H,18,19,23)
InChIKeyIOAMFZGUZGRFHK-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.97
Rot. Bonds3

About N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide

N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide (PubChem CID 135527903) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
PubChem CID135527903
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC NameN-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
SMILESN#CC(=NNc1cccc(O)c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H11N5O2/c17-9-14(21-20-10-4-3-5-11(22)8-10)15-18-13-7-2-1-6-12(13)16(23)19-15/h1-8,20,22H,(H,18,19,23)
InChIKeyIOAMFZGUZGRFHK-UHFFFAOYSA-N
XLogP1.97
TPSA114.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
CID 135445811
(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135576853
(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 136822653
4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799
(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide
CID 137304177
4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
3-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 175916852
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide?
The IUPAC name of N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide (CID 135527903) is N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide.
What is the SMILES notation for N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide?
The canonical SMILES for N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide is N#CC(=NNc1cccc(O)c1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide?
The InChIKey is IOAMFZGUZGRFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c17-9-14(21-20-10-4-3-5-11(22)8-10)15-18-13-7-2-1-6-12(13)16(23)19-15/h1-8,20,22H,(H,18,19,23).
What are the key properties of N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide?
N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide has a molecular weight of 305.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide is sourced from PubChem (CID 135527903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).