2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid

C20H13N5O4 — CID 168609446

IUPAC2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C20H13N5O4/c1-11-6-12(2-4-16(11)25-17(10-23)13(8-21)9-22)19(27)24-14-3-5-18(26)15(7-14)20(28)29/h2-7,25-26H,1H3,(H,24,27)(H,28,29)
InChIKeyKQRBRCRBKFZHKP-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.89
Rot. Bonds5

About 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid

2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid (PubChem CID 168609446) has the molecular formula C20H13N5O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid
PubChem CID168609446
Molecular FormulaC20H13N5O4
Molecular Weight387.36 g/mol
Exact Mass387.10
IUPAC Name2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C20H13N5O4/c1-11-6-12(2-4-16(11)25-17(10-23)13(8-21)9-22)19(27)24-14-3-5-18(26)15(7-14)20(28)29/h2-7,25-26H,1H3,(H,24,27)(H,28,29)
InChIKeyKQRBRCRBKFZHKP-UHFFFAOYSA-N
XLogP2.89
TPSA170.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid
CID 169354673
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
CID 169363467
N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607620
5-[[4-[(4-amino-3-methylbenzoyl)amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 3022919
N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
CID 168607107
2-hydroxy-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43353119
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
5-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybenzoic acid
CID 104850638
2-fluoro-5-[(3-hydroxy-4-methylbenzoyl)amino]benzoic acid
CID 60825323

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid (CID 168609446) is 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)ccc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid?
The InChIKey is KQRBRCRBKFZHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O4/c1-11-6-12(2-4-16(11)25-17(10-23)13(8-21)9-22)19(27)24-14-3-5-18(26)15(7-14)20(28)29/h2-7,25-26H,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid?
2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid has a molecular weight of 387.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 168609446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).