2-bromo-3-cyano-6-methylbenzoic acid

C9H6BrNO2 — CID 119006332

IUPAC2-bromo-3-cyano-6-methylbenzoic acid
SMILESCc1ccc(C#N)c(Br)c1C(=O)O
InChIInChI=1S/C9H6BrNO2/c1-5-2-3-6(4-11)8(10)7(5)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyRDNQTIITNPLMRQ-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.33
Rot. Bonds1

About 2-bromo-3-cyano-6-methylbenzoic acid

2-bromo-3-cyano-6-methylbenzoic acid (PubChem CID 119006332) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 2-bromo-3-cyano-6-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-cyano-6-methylbenzoic acid
PubChem CID119006332
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name2-bromo-3-cyano-6-methylbenzoic acid
SMILESCc1ccc(C#N)c(Br)c1C(=O)O
InChIInChI=1S/C9H6BrNO2/c1-5-2-3-6(4-11)8(10)7(5)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyRDNQTIITNPLMRQ-UHFFFAOYSA-N
XLogP2.33
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-cyano-6-fluorobenzoic acid
CID 70873211
3-acetyl-2,4-dibromobenzonitrile
CID 171007444
2-bromo-3-iodo-6-methylbenzoic acid
CID 131271867
3-acetyl-2-bromo-4-iodobenzonitrile
CID 171004970
3-acetyl-2-hydroxy-4-methylbenzonitrile
CID 171020901
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
3-cyano-4-methylbenzoic acid
CID 10012188
3-cyano-6-ethyl-2-methylbenzoic acid
CID 130951339
2-bromo-6-hydroxy-3-methylbenzoic acid
CID 84794088
2-bromo-4-hydroxy-3-methylbenzonitrile
CID 131627125
2-(aminomethyl)-3-bromo-6-cyanobenzoic acid
CID 131191145
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-cyano-6-methylbenzoic acid?
The IUPAC name of 2-bromo-3-cyano-6-methylbenzoic acid (CID 119006332) is 2-bromo-3-cyano-6-methylbenzoic acid.
What is the SMILES notation for 2-bromo-3-cyano-6-methylbenzoic acid?
The canonical SMILES for 2-bromo-3-cyano-6-methylbenzoic acid is Cc1ccc(C#N)c(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-3-cyano-6-methylbenzoic acid?
The InChIKey is RDNQTIITNPLMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c1-5-2-3-6(4-11)8(10)7(5)9(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 2-bromo-3-cyano-6-methylbenzoic acid?
2-bromo-3-cyano-6-methylbenzoic acid has a molecular weight of 240.06 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-cyano-6-methylbenzoic acid is sourced from PubChem (CID 119006332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).