5-(cyanomethylamino)-2-hydroxybenzoic acid

C9H8N2O3 — CID 45089274

IUPAC5-(cyanomethylamino)-2-hydroxybenzoic acid
SMILESN#CCNc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C9H8N2O3/c10-3-4-11-6-1-2-8(12)7(5-6)9(13)14/h1-2,5,11-12H,4H2,(H,13,14)
InChIKeyYHUUWDVXDBJAMH-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.03
Rot. Bonds3

About 5-(cyanomethylamino)-2-hydroxybenzoic acid

5-(cyanomethylamino)-2-hydroxybenzoic acid (PubChem CID 45089274) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 5-(cyanomethylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(cyanomethylamino)-2-hydroxybenzoic acid
PubChem CID45089274
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name5-(cyanomethylamino)-2-hydroxybenzoic acid
SMILESN#CCNc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C9H8N2O3/c10-3-4-11-6-1-2-8(12)7(5-6)9(13)14/h1-2,5,11-12H,4H2,(H,13,14)
InChIKeyYHUUWDVXDBJAMH-UHFFFAOYSA-N
XLogP1.03
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-dicyanoethenylamino)-2-hydroxybenzoic acid
CID 168511873
2-hydroxy-5-(sulfanylamino)benzoic acid
CID 170946645
5-[[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]methylamino]-2-hydroxybenzoic acid
CID 142891106
2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
CID 108808740
2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
CID 174571987
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 19624669
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
2-hydroxy-5-(2-methoxybutanoylamino)benzoic acid
CID 136557400
2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521
5-[(2-ethylpyrazol-3-yl)methylamino]-2-hydroxybenzoic acid
CID 19624676

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethylamino)-2-hydroxybenzoic acid?
The IUPAC name of 5-(cyanomethylamino)-2-hydroxybenzoic acid (CID 45089274) is 5-(cyanomethylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(cyanomethylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(cyanomethylamino)-2-hydroxybenzoic acid is N#CCNc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-(cyanomethylamino)-2-hydroxybenzoic acid?
The InChIKey is YHUUWDVXDBJAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-3-4-11-6-1-2-8(12)7(5-6)9(13)14/h1-2,5,11-12H,4H2,(H,13,14).
What are the key properties of 5-(cyanomethylamino)-2-hydroxybenzoic acid?
5-(cyanomethylamino)-2-hydroxybenzoic acid has a molecular weight of 192.17 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 45089274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).