2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid

C11H10BrNO2 — CID 131288990

IUPAC2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid
SMILESCCc1cc(Br)cc(CC(=O)O)c1C#N
InChIInChI=1S/C11H10BrNO2/c1-2-7-3-9(12)4-8(5-11(14)15)10(7)6-13/h3-4H,2,5H2,1H3,(H,14,15)
InChIKeyNICVWBPFYYCIPY-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.51
Rot. Bonds3

About 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid

2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid (PubChem CID 131288990) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid
PubChem CID131288990
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid
SMILESCCc1cc(Br)cc(CC(=O)O)c1C#N
InChIInChI=1S/C11H10BrNO2/c1-2-7-3-9(12)4-8(5-11(14)15)10(7)6-13/h3-4H,2,5H2,1H3,(H,14,15)
InChIKeyNICVWBPFYYCIPY-UHFFFAOYSA-N
XLogP2.51
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-cyano-3-ethyl-5-sulfanylphenyl)acetic acid
CID 135742976
2-(5-bromo-2-cyano-3-fluorophenyl)acetic acid
CID 130866987
2-[3-(bromomethyl)-4-cyano-5-ethylphenyl]acetic acid
CID 131263491
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid
CID 134640264
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
4-amino-2,6-diethylbenzonitrile
CID 25067369
4-cyano-3-ethyl-5-hydroxybenzoic acid
CID 118810532
2-cyano-3-ethyl-5-hydroxybenzoic acid
CID 119002116
2,6-diethyl-4-propan-2-ylbenzonitrile
CID 134444218
5-chloro-2-cyano-3-ethylbenzoic acid
CID 130863050
2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
CID 131567743

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid?
The IUPAC name of 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid (CID 131288990) is 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid.
What is the SMILES notation for 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid?
The canonical SMILES for 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid is CCc1cc(Br)cc(CC(=O)O)c1C#N.
What is the InChIKey of 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid?
The InChIKey is NICVWBPFYYCIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-2-7-3-9(12)4-8(5-11(14)15)10(7)6-13/h3-4H,2,5H2,1H3,(H,14,15).
What are the key properties of 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid?
2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid has a molecular weight of 268.11 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid is sourced from PubChem (CID 131288990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).