4-bromo-3-cyano-2-ethylbenzoic acid

C10H8BrNO2 — CID 118849833

IUPAC4-bromo-3-cyano-2-ethylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(Br)c1C#N
InChIInChI=1S/C10H8BrNO2/c1-2-6-7(10(13)14)3-4-9(11)8(6)5-12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyKAGXUBFCBNDEQR-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.58
Rot. Bonds2

About 4-bromo-3-cyano-2-ethylbenzoic acid

4-bromo-3-cyano-2-ethylbenzoic acid (PubChem CID 118849833) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 4-bromo-3-cyano-2-ethylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-cyano-2-ethylbenzoic acid
PubChem CID118849833
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name4-bromo-3-cyano-2-ethylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(Br)c1C#N
InChIInChI=1S/C10H8BrNO2/c1-2-6-7(10(13)14)3-4-9(11)8(6)5-12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyKAGXUBFCBNDEQR-UHFFFAOYSA-N
XLogP2.58
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
4-cyano-2-ethyl-3-sulfanylbenzoic acid
CID 118799637
2-(chloromethyl)-4-cyano-3-ethylbenzoic acid
CID 131604240
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
2-bromo-3-ethyl-4-methylbenzoic acid
CID 123294230
3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-cyano-2-ethylbenzoic acid?
The IUPAC name of 4-bromo-3-cyano-2-ethylbenzoic acid (CID 118849833) is 4-bromo-3-cyano-2-ethylbenzoic acid.
What is the SMILES notation for 4-bromo-3-cyano-2-ethylbenzoic acid?
The canonical SMILES for 4-bromo-3-cyano-2-ethylbenzoic acid is CCc1c(C(=O)O)ccc(Br)c1C#N.
What is the InChIKey of 4-bromo-3-cyano-2-ethylbenzoic acid?
The InChIKey is KAGXUBFCBNDEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-2-6-7(10(13)14)3-4-9(11)8(6)5-12/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 4-bromo-3-cyano-2-ethylbenzoic acid?
4-bromo-3-cyano-2-ethylbenzoic acid has a molecular weight of 254.08 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-cyano-2-ethylbenzoic acid is sourced from PubChem (CID 118849833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).