3-bromo-4-cyano-5-methoxybenzoic acid

C9H6BrNO3 — CID 131142981

IUPAC3-bromo-4-cyano-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1C#N
InChIInChI=1S/C9H6BrNO3/c1-14-8-3-5(9(12)13)2-7(10)6(8)4-11/h2-3H,1H3,(H,12,13)
InChIKeyDZYHHUKRAAEWHS-UHFFFAOYSA-N
MW256.06 g/mol
LogP2.03
Rot. Bonds2

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

3-bromo-4-cyano-5-methoxybenzoic acid (PubChem CID 131142981) has the molecular formula C9H6BrNO3 and a molecular weight of 256.06 g/mol. Its IUPAC name is 3-bromo-4-cyano-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-cyano-5-methoxybenzoic acid
PubChem CID131142981
Molecular FormulaC9H6BrNO3
Molecular Weight256.06 g/mol
Exact Mass254.95
IUPAC Name3-bromo-4-cyano-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1C#N
InChIInChI=1S/C9H6BrNO3/c1-14-8-3-5(9(12)13)2-7(10)6(8)4-11/h2-3H,1H3,(H,12,13)
InChIKeyDZYHHUKRAAEWHS-UHFFFAOYSA-N
XLogP2.03
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-cyano-5-methoxybenzoate
CID 131390376
4-cyano-3-ethyl-5-methoxybenzoic acid
CID 131475203
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
2-bromo-6-methoxy-4-methylbenzonitrile
CID 131293442
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3-cyano-4-ethyl-5-methoxybenzoic acid
CID 131530271
3-bromo-5-cyano-4-methylbenzoic acid
CID 130822549
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815
4-cyano-3-methoxy-5-methylbenzoyl chloride
CID 171027009
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-cyano-5-methoxybenzoic acid?
The IUPAC name of 3-bromo-4-cyano-5-methoxybenzoic acid (CID 131142981) is 3-bromo-4-cyano-5-methoxybenzoic acid.
What is the SMILES notation for 3-bromo-4-cyano-5-methoxybenzoic acid?
The canonical SMILES for 3-bromo-4-cyano-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Br)c1C#N.
What is the InChIKey of 3-bromo-4-cyano-5-methoxybenzoic acid?
The InChIKey is DZYHHUKRAAEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c1-14-8-3-5(9(12)13)2-7(10)6(8)4-11/h2-3H,1H3,(H,12,13).
What are the key properties of 3-bromo-4-cyano-5-methoxybenzoic acid?
3-bromo-4-cyano-5-methoxybenzoic acid has a molecular weight of 256.06 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyano-5-methoxybenzoic acid is sourced from PubChem (CID 131142981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).