5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid

C13H8N4O3 — CID 168610166

IUPAC5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESCc1cc(NC(C#N)=C(C#N)C#N)c(C(=O)O)cc1O
InChIInChI=1S/C13H8N4O3/c1-7-2-10(9(13(19)20)3-12(7)18)17-11(6-16)8(4-14)5-15/h2-3,17-18H,1H3,(H,19,20)
InChIKeyPILVIKYYQCNVBY-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.64
Rot. Bonds3

About 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid

5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168610166) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168610166
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESCc1cc(NC(C#N)=C(C#N)C#N)c(C(=O)O)cc1O
InChIInChI=1S/C13H8N4O3/c1-7-2-10(9(13(19)20)3-12(7)18)17-11(6-16)8(4-14)5-15/h2-3,17-18H,1H3,(H,19,20)
InChIKeyPILVIKYYQCNVBY-UHFFFAOYSA-N
XLogP1.64
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
CID 169359535
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid
CID 168609446
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609903
4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610005
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609884
methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168610244
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799
2-(5-chloro-2-hydroxy-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610202
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168610166) is 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid is Cc1cc(NC(C#N)=C(C#N)C#N)c(C(=O)O)cc1O.
What is the InChIKey of 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is PILVIKYYQCNVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c1-7-2-10(9(13(19)20)3-12(7)18)17-11(6-16)8(4-14)5-15/h2-3,17-18H,1H3,(H,19,20).
What are the key properties of 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid?
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168610166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).