5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid

C9H6BrNO3 — CID 118468259

IUPAC5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid
SMILESCc1c(O)c(C(=O)O)cc(Br)c1C#N
InChIInChI=1S/C9H6BrNO3/c1-4-6(3-11)7(10)2-5(8(4)12)9(13)14/h2,12H,1H3,(H,13,14)
InChIKeyKTIVUQROZXEZBO-UHFFFAOYSA-N
MW256.05 g/mol
LogP2.03
Rot. Bonds1

About 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid

5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid (PubChem CID 118468259) has the molecular formula C9H6BrNO3 and a molecular weight of 256.05 g/mol. Its IUPAC name is 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid
PubChem CID118468259
Molecular FormulaC9H6BrNO3
Molecular Weight256.05 g/mol
Exact Mass254.95
IUPAC Name5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid
SMILESCc1c(O)c(C(=O)O)cc(Br)c1C#N
InChIInChI=1S/C9H6BrNO3/c1-4-6(3-11)7(10)2-5(8(4)12)9(13)14/h2,12H,1H3,(H,13,14)
InChIKeyKTIVUQROZXEZBO-UHFFFAOYSA-N
XLogP2.03
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.05
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-cyano-5-hydroxybenzoic acid
CID 121227769
3-bromo-2-cyano-5-iodobenzoic acid
CID 121227813
5-bromo-2-cyano-4-hydroxybenzoic acid
CID 121227775
3-bromo-2-cyano-5-formylbenzoic acid
CID 121227727
3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
CID 130849264
5-chloro-4-cyano-2,3-dimethylbenzoic acid
CID 164586816
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
5-fluoro-2-hydroxy-3,4-dimethylbenzoic acid
CID 142521933
5-chloro-2,4-dihydroxy-3-methylbenzoic acid
CID 22169093
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid (CID 118468259) is 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid is Cc1c(O)c(C(=O)O)cc(Br)c1C#N.
What is the InChIKey of 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid?
The InChIKey is KTIVUQROZXEZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c1-4-6(3-11)7(10)2-5(8(4)12)9(13)14/h2,12H,1H3,(H,13,14).
What are the key properties of 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid?
5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid has a molecular weight of 256.05 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 118468259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).