3-(aminomethyl)-6-cyano-2-methylbenzoic acid

C10H10N2O2 — CID 131118349

IUPAC3-(aminomethyl)-6-cyano-2-methylbenzoic acid
SMILESCc1c(CN)ccc(C#N)c1C(=O)O
InChIInChI=1S/C10H10N2O2/c1-6-7(4-11)2-3-8(5-12)9(6)10(13)14/h2-3H,4,11H2,1H3,(H,13,14)
InChIKeyZZUIOSKLMPAVCG-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.02
Rot. Bonds2

About 3-(aminomethyl)-6-cyano-2-methylbenzoic acid

3-(aminomethyl)-6-cyano-2-methylbenzoic acid (PubChem CID 131118349) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-(aminomethyl)-6-cyano-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-6-cyano-2-methylbenzoic acid
PubChem CID131118349
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name3-(aminomethyl)-6-cyano-2-methylbenzoic acid
SMILESCc1c(CN)ccc(C#N)c1C(=O)O
InChIInChI=1S/C10H10N2O2/c1-6-7(4-11)2-3-8(5-12)9(6)10(13)14/h2-3H,4,11H2,1H3,(H,13,14)
InChIKeyZZUIOSKLMPAVCG-UHFFFAOYSA-N
XLogP1.02
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-6-ethyl-2-methylbenzoic acid
CID 130951339
2-(aminomethyl)-3-bromo-6-cyanobenzoic acid
CID 131191145
2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
CID 134651893
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856
3-cyano-6-ethyl-2-sulfanylbenzoic acid
CID 131117972
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829
methyl 2-[3-(aminomethyl)-4-cyano-2-methylphenyl]acetate
CID 134634845
3-(aminomethyl)-2-methylbenzonitrile
CID 67666670
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
methyl 3-(aminomethyl)-6-cyano-2-(difluoromethyl)benzoate
CID 134634862
2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-cyano-2-methylbenzoic acid?
The IUPAC name of 3-(aminomethyl)-6-cyano-2-methylbenzoic acid (CID 131118349) is 3-(aminomethyl)-6-cyano-2-methylbenzoic acid.
What is the SMILES notation for 3-(aminomethyl)-6-cyano-2-methylbenzoic acid?
The canonical SMILES for 3-(aminomethyl)-6-cyano-2-methylbenzoic acid is Cc1c(CN)ccc(C#N)c1C(=O)O.
What is the InChIKey of 3-(aminomethyl)-6-cyano-2-methylbenzoic acid?
The InChIKey is ZZUIOSKLMPAVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-6-7(4-11)2-3-8(5-12)9(6)10(13)14/h2-3H,4,11H2,1H3,(H,13,14).
What are the key properties of 3-(aminomethyl)-6-cyano-2-methylbenzoic acid?
3-(aminomethyl)-6-cyano-2-methylbenzoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-cyano-2-methylbenzoic acid is sourced from PubChem (CID 131118349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).