2-bromo-3-cyano-5-ethylbenzoic acid

C10H8BrNO2 — CID 118997940

IUPAC2-bromo-3-cyano-5-ethylbenzoic acid
SMILESCCc1cc(C#N)c(Br)c(C(=O)O)c1
InChIInChI=1S/C10H8BrNO2/c1-2-6-3-7(5-12)9(11)8(4-6)10(13)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyDQASOASQAIDJDK-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.58
Rot. Bonds2

About 2-bromo-3-cyano-5-ethylbenzoic acid

2-bromo-3-cyano-5-ethylbenzoic acid (PubChem CID 118997940) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 2-bromo-3-cyano-5-ethylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-cyano-5-ethylbenzoic acid
PubChem CID118997940
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name2-bromo-3-cyano-5-ethylbenzoic acid
SMILESCCc1cc(C#N)c(Br)c(C(=O)O)c1
InChIInChI=1S/C10H8BrNO2/c1-2-6-3-7(5-12)9(11)8(4-6)10(13)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyDQASOASQAIDJDK-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

2-bromo-3-cyano-5-iodobenzoic acid
CID 119004793
3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
CID 135742933
methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate
CID 131301308
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
2-cyano-4-ethyl-6-(hydroxymethyl)benzoic acid
CID 131315287
2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
ethyl 2-(chloromethyl)-3-cyano-5-ethylbenzoate
CID 134651201
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
CID 135742992
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-cyano-5-ethylbenzoic acid?
The IUPAC name of 2-bromo-3-cyano-5-ethylbenzoic acid (CID 118997940) is 2-bromo-3-cyano-5-ethylbenzoic acid.
What is the SMILES notation for 2-bromo-3-cyano-5-ethylbenzoic acid?
The canonical SMILES for 2-bromo-3-cyano-5-ethylbenzoic acid is CCc1cc(C#N)c(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-3-cyano-5-ethylbenzoic acid?
The InChIKey is DQASOASQAIDJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-2-6-3-7(5-12)9(11)8(4-6)10(13)14/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 2-bromo-3-cyano-5-ethylbenzoic acid?
2-bromo-3-cyano-5-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 2-bromo-3-cyano-5-ethylbenzoic acid is sourced from PubChem (CID 118997940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).