4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid

C9H8N2O3 — CID 118851425

IUPAC4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid
SMILESN#Cc1c(CN)ccc(C(=O)O)c1O
InChIInChI=1S/C9H8N2O3/c10-3-5-1-2-6(9(13)14)8(12)7(5)4-11/h1-2,12H,3,10H2,(H,13,14)
InChIKeyOBXBVOACNXGHEC-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.42
Rot. Bonds2

About 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid

4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid (PubChem CID 118851425) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid
PubChem CID118851425
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid
SMILESN#Cc1c(CN)ccc(C(=O)O)c1O
InChIInChI=1S/C9H8N2O3/c10-3-5-1-2-6(9(13)14)8(12)7(5)4-11/h1-2,12H,3,10H2,(H,13,14)
InChIKeyOBXBVOACNXGHEC-UHFFFAOYSA-N
XLogP0.42
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
3,6-bis(aminomethyl)benzene-1,2-dicarbonitrile
CID 70206262
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
3-(aminomethyl)-2-cyano-6-(difluoromethyl)benzoic acid
CID 134651869
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate
CID 174979223
3-(aminomethyl)-2-cyano-5-methoxybenzoic acid
CID 134651896
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid
CID 131030296
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid?
The IUPAC name of 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid (CID 118851425) is 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid?
The canonical SMILES for 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid is N#Cc1c(CN)ccc(C(=O)O)c1O.
What is the InChIKey of 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid?
The InChIKey is OBXBVOACNXGHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-3-5-1-2-6(9(13)14)8(12)7(5)4-11/h1-2,12H,3,10H2,(H,13,14).
What are the key properties of 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid?
4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid has a molecular weight of 192.17 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid is sourced from PubChem (CID 118851425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).