5-(aminomethyl)-2-chloro-4-cyanobenzoic acid

C9H7ClN2O2 — CID 131027958

IUPAC5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
SMILESN#Cc1cc(Cl)c(C(=O)O)cc1CN
InChIInChI=1S/C9H7ClN2O2/c10-8-2-6(4-12)5(3-11)1-7(8)9(13)14/h1-2H,3,11H2,(H,13,14)
InChIKeyNBVCIXHEAXAVGU-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.37
Rot. Bonds2

About 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid

5-(aminomethyl)-2-chloro-4-cyanobenzoic acid (PubChem CID 131027958) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid.

Molecular Properties

Compound Name5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
PubChem CID131027958
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
SMILESN#Cc1cc(Cl)c(C(=O)O)cc1CN
InChIInChI=1S/C9H7ClN2O2/c10-8-2-6(4-12)5(3-11)1-7(8)9(13)14/h1-2H,3,11H2,(H,13,14)
InChIKeyNBVCIXHEAXAVGU-UHFFFAOYSA-N
XLogP1.37
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid?
The IUPAC name of 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid (CID 131027958) is 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid.
What is the SMILES notation for 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid?
The canonical SMILES for 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid is N#Cc1cc(Cl)c(C(=O)O)cc1CN.
What is the InChIKey of 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid?
The InChIKey is NBVCIXHEAXAVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-8-2-6(4-12)5(3-11)1-7(8)9(13)14/h1-2H,3,11H2,(H,13,14).
What are the key properties of 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid?
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid has a molecular weight of 210.62 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-chloro-4-cyanobenzoic acid is sourced from PubChem (CID 131027958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).