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

C10H10N2O3 — CID 134651893

IUPAC2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
SMILESCOc1ccc(C#N)c(C(=O)O)c1CN
InChIInChI=1S/C10H10N2O3/c1-15-8-3-2-6(4-11)9(10(13)14)7(8)5-12/h2-3H,5,12H2,1H3,(H,13,14)
InChIKeyJQPFQSUTHVCGHJ-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.72
Rot. Bonds3

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

2-(aminomethyl)-6-cyano-3-methoxybenzoic acid (PubChem CID 134651893) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-(aminomethyl)-6-cyano-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
PubChem CID134651893
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
SMILESCOc1ccc(C#N)c(C(=O)O)c1CN
InChIInChI=1S/C10H10N2O3/c1-15-8-3-2-6(4-11)9(10(13)14)7(8)5-12/h2-3H,5,12H2,1H3,(H,13,14)
InChIKeyJQPFQSUTHVCGHJ-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

methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
CID 134640491
2-(aminomethyl)-3-bromo-6-cyanobenzoic acid
CID 131191145
3-(aminomethyl)-2-fluoro-4-methoxybenzonitrile
CID 154659665
6-cyano-2-iodo-3-methoxybenzamide
CID 171025340
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
3-cyano-6-methoxy-2-methylbenzamide
CID 171026852
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-cyano-3-methoxybenzoic acid?
The IUPAC name of 2-(aminomethyl)-6-cyano-3-methoxybenzoic acid (CID 134651893) is 2-(aminomethyl)-6-cyano-3-methoxybenzoic acid.
What is the SMILES notation for 2-(aminomethyl)-6-cyano-3-methoxybenzoic acid?
The canonical SMILES for 2-(aminomethyl)-6-cyano-3-methoxybenzoic acid is COc1ccc(C#N)c(C(=O)O)c1CN.
What is the InChIKey of 2-(aminomethyl)-6-cyano-3-methoxybenzoic acid?
The InChIKey is JQPFQSUTHVCGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-15-8-3-2-6(4-11)9(10(13)14)7(8)5-12/h2-3H,5,12H2,1H3,(H,13,14).
What are the key properties of 2-(aminomethyl)-6-cyano-3-methoxybenzoic acid?
2-(aminomethyl)-6-cyano-3-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 2-(aminomethyl)-6-cyano-3-methoxybenzoic acid is sourced from PubChem (CID 134651893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).