N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid

C26H21N5O5 — CID 142865493

IUPACN-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid
SMILESCNc1ccc(C#N)cc1C(=O)O.[H]/N=C(\C=O)c1cc(-c2cccc(NC(C)=O)c2)c(C#N)cc1O
InChIInChI=1S/C17H13N3O3.C9H8N2O2/c1-10(22)20-13-4-2-3-11(5-13)14-7-15(16(19)9-21)17(23)6-12(14)8-18;1-11-8-3-2-6(5-10)4-7(8)9(12)13/h2-7,9,19,23H,1H3,(H,20,22);2-4,11H,1H3,(H,12,13)/b19-16+;
InChIKeyGCJCYNOZCBTIAE-PXMDEAMVSA-N
MW483.48 g/mol
LogP3.75
Rot. Bonds6

About N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid

N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid (PubChem CID 142865493) has the molecular formula C26H21N5O5 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid.

Molecular Properties

Compound NameN-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid
PubChem CID142865493
Molecular FormulaC26H21N5O5
Molecular Weight483.48 g/mol
Exact Mass483.15
IUPAC NameN-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid
SMILESCNc1ccc(C#N)cc1C(=O)O.[H]/N=C(\C=O)c1cc(-c2cccc(NC(C)=O)c2)c(C#N)cc1O
InChIInChI=1S/C17H13N3O3.C9H8N2O2/c1-10(22)20-13-4-2-3-11(5-13)14-7-15(16(19)9-21)17(23)6-12(14)8-18;1-11-8-3-2-6(5-10)4-7(8)9(12)13/h2-7,9,19,23H,1H3,(H,20,22);2-4,11H,1H3,(H,12,13)/b19-16+;
InChIKeyGCJCYNOZCBTIAE-PXMDEAMVSA-N
XLogP3.75
TPSA187.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284
5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate
CID 142865136
2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865289
5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
CID 142865147
2-[[2-[4-acetamido-2-hydroxy-5-[2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865192
5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine
CID 142865048
5-(3-acetamidophenyl)-2-hydroxybenzoic acid
CID 10978560
5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865450
2-[[2-[5-acetyl-2-hydroxy-4-[4-(methoxycarbonylamino)-2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865070
3-(3-acetamidophenyl)pyridine-4-carboxylic acid
CID 53223642
2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865342
4-cyano-2-(methylamino)benzoic acid
CID 130869011

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid?
The IUPAC name of N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid (CID 142865493) is N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid.
What is the SMILES notation for N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid?
The canonical SMILES for N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid is CNc1ccc(C#N)cc1C(=O)O.[H]/N=C(\C=O)c1cc(-c2cccc(NC(C)=O)c2)c(C#N)cc1O.
What is the InChIKey of N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid?
The InChIKey is GCJCYNOZCBTIAE-PXMDEAMVSA-N. The full InChI is InChI=1S/C17H13N3O3.C9H8N2O2/c1-10(22)20-13-4-2-3-11(5-13)14-7-15(16(19)9-21)17(23)6-12(14)8-18;1-11-8-3-2-6(5-10)4-7(8)9(12)13/h2-7,9,19,23H,1H3,(H,20,22);2-4,11H,1H3,(H,12,13)/b19-16+;.
What are the key properties of N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid?
N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid has a molecular weight of 483.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid is sourced from PubChem (CID 142865493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).