3-(aminomethyl)-2-cyano-5-methoxybenzoic acid

C10H10N2O3 — CID 134651896

IUPAC3-(aminomethyl)-2-cyano-5-methoxybenzoic acid
SMILESCOc1cc(CN)c(C#N)c(C(=O)O)c1
InChIInChI=1S/C10H10N2O3/c1-15-7-2-6(4-11)9(5-12)8(3-7)10(13)14/h2-3H,4,11H2,1H3,(H,13,14)
InChIKeyMVPLPKNDUWUISW-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.72
Rot. Bonds3

About 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid

3-(aminomethyl)-2-cyano-5-methoxybenzoic acid (PubChem CID 134651896) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-2-cyano-5-methoxybenzoic acid
PubChem CID134651896
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-(aminomethyl)-2-cyano-5-methoxybenzoic acid
SMILESCOc1cc(CN)c(C#N)c(C(=O)O)c1
InChIInChI=1S/C10H10N2O3/c1-15-7-2-6(4-11)9(5-12)8(3-7)10(13)14/h2-3H,4,11H2,1H3,(H,13,14)
InChIKeyMVPLPKNDUWUISW-UHFFFAOYSA-N
XLogP0.72
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(chloromethyl)-2-cyano-5-methoxybenzoic acid
CID 131524622
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971
3-(hydroxymethyl)-5-methoxy-2-methylbenzoic acid
CID 141349379
2-cyano-3-ethyl-5-hydroxybenzoic acid
CID 119002116
3-ethyl-2-fluoro-5-methoxybenzoic acid
CID 123425084
5-chloro-2-cyano-3-ethylbenzoic acid
CID 130863050
4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid
CID 118851425
ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
CID 134652638
ethyl 2-cyano-5-methoxy-3-sulfanylbenzoate
CID 134642184
2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid?
The IUPAC name of 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid (CID 134651896) is 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid.
What is the SMILES notation for 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid?
The canonical SMILES for 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid is COc1cc(CN)c(C#N)c(C(=O)O)c1.
What is the InChIKey of 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid?
The InChIKey is MVPLPKNDUWUISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-15-7-2-6(4-11)9(5-12)8(3-7)10(13)14/h2-3H,4,11H2,1H3,(H,13,14).
What are the key properties of 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid?
3-(aminomethyl)-2-cyano-5-methoxybenzoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-cyano-5-methoxybenzoic acid is sourced from PubChem (CID 134651896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).