3-bromo-5-cyano-4-methylbenzoic acid

C9H6BrNO2 — CID 130822549

IUPAC3-bromo-5-cyano-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1C#N
InChIInChI=1S/C9H6BrNO2/c1-5-7(4-11)2-6(9(12)13)3-8(5)10/h2-3H,1H3,(H,12,13)
InChIKeyCDIRQPOVLFVWSL-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.33
Rot. Bonds1

About 3-bromo-5-cyano-4-methylbenzoic acid

3-bromo-5-cyano-4-methylbenzoic acid (PubChem CID 130822549) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 3-bromo-5-cyano-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-cyano-4-methylbenzoic acid
PubChem CID130822549
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name3-bromo-5-cyano-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1C#N
InChIInChI=1S/C9H6BrNO2/c1-5-7(4-11)2-6(9(12)13)3-8(5)10/h2-3H,1H3,(H,12,13)
InChIKeyCDIRQPOVLFVWSL-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

3-bromo-5-cyano-4-(trifluoromethoxy)benzoic acid
CID 134651982
3-cyano-4-methylbenzoic acid
CID 10012188
3-bromo-4-cyano-5-methoxybenzoic acid
CID 131142981
3-bromo-4-methyl-5-sulfinobenzoic acid
CID 165454363
3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid
CID 18329334
3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
CID 130965739
3-cyano-4,5-difluorobenzoic acid
CID 105440371
3,4-diamino-5-cyanobenzoic acid
CID 131052899
4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118817268
3,5-dibromo-4-(methylamino)benzoic acid
CID 170560173
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
5-acetyl-3-bromo-2-formylbenzonitrile
CID 171010134

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyano-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-cyano-4-methylbenzoic acid (CID 130822549) is 3-bromo-5-cyano-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-cyano-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-cyano-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1C#N.
What is the InChIKey of 3-bromo-5-cyano-4-methylbenzoic acid?
The InChIKey is CDIRQPOVLFVWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c1-5-7(4-11)2-6(9(12)13)3-8(5)10/h2-3H,1H3,(H,12,13).
What are the key properties of 3-bromo-5-cyano-4-methylbenzoic acid?
3-bromo-5-cyano-4-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 3-bromo-5-cyano-4-methylbenzoic acid is sourced from PubChem (CID 130822549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).