2-(aminomethyl)-3-bromo-6-cyanobenzoic acid

C9H7BrN2O2 — CID 131191145

IUPAC2-(aminomethyl)-3-bromo-6-cyanobenzoic acid
SMILESN#Cc1ccc(Br)c(CN)c1C(=O)O
InChIInChI=1S/C9H7BrN2O2/c10-7-2-1-5(3-11)8(9(13)14)6(7)4-12/h1-2H,4,12H2,(H,13,14)
InChIKeyHYYDEZVLWIOEEG-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.48
Rot. Bonds2

About 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid

2-(aminomethyl)-3-bromo-6-cyanobenzoic acid (PubChem CID 131191145) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-bromo-6-cyanobenzoic acid
PubChem CID131191145
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name2-(aminomethyl)-3-bromo-6-cyanobenzoic acid
SMILESN#Cc1ccc(Br)c(CN)c1C(=O)O
InChIInChI=1S/C9H7BrN2O2/c10-7-2-1-5(3-11)8(9(13)14)6(7)4-12/h1-2H,4,12H2,(H,13,14)
InChIKeyHYYDEZVLWIOEEG-UHFFFAOYSA-N
XLogP1.48
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
CID 134651893
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
3-(aminomethyl)-4-bromo-2-nitrobenzonitrile
CID 171014583
2-(2,6-dibromo-3-cyanophenyl)acetic acid
CID 130848799
3-bromo-5-cyanopyridine-4-carboxylic acid
CID 99983246
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
2-bromo-3-cyano-6-fluorobenzoic acid
CID 70873211
2-bromo-3-cyano-6-methylbenzoic acid
CID 119006332
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid?
The IUPAC name of 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid (CID 131191145) is 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid?
The canonical SMILES for 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid is N#Cc1ccc(Br)c(CN)c1C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid?
The InChIKey is HYYDEZVLWIOEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c10-7-2-1-5(3-11)8(9(13)14)6(7)4-12/h1-2H,4,12H2,(H,13,14).
What are the key properties of 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid?
2-(aminomethyl)-3-bromo-6-cyanobenzoic acid has a molecular weight of 255.07 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-bromo-6-cyanobenzoic acid is sourced from PubChem (CID 131191145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).