2-(4-cyano-2-formyl-3-methylphenyl)acetic acid

C11H9NO3 — CID 118816571

IUPAC2-(4-cyano-2-formyl-3-methylphenyl)acetic acid
SMILESCc1c(C#N)ccc(CC(=O)O)c1C=O
InChIInChI=1S/C11H9NO3/c1-7-9(5-12)3-2-8(4-11(14)15)10(7)6-13/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyICSRIYRNYUNBLQ-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.31
Rot. Bonds3

About 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid

2-(4-cyano-2-formyl-3-methylphenyl)acetic acid (PubChem CID 118816571) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-cyano-2-formyl-3-methylphenyl)acetic acid
PubChem CID118816571
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-(4-cyano-2-formyl-3-methylphenyl)acetic acid
SMILESCc1c(C#N)ccc(CC(=O)O)c1C=O
InChIInChI=1S/C11H9NO3/c1-7-9(5-12)3-2-8(4-11(14)15)10(7)6-13/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyICSRIYRNYUNBLQ-UHFFFAOYSA-N
XLogP1.31
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
CID 171017471
2-(4-cyano-3-fluoro-2-methylphenyl)acetic acid
CID 67513919
2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
CID 118827501
methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid
CID 130838412
3-cyano-6-ethyl-2-methylbenzoic acid
CID 130951339
2-formyl-3,4-dimethylbenzonitrile
CID 89039539
2-(3-cyano-2-ethyl-6-formylphenyl)acetic acid
CID 135742903
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
2-(2-bromo-3-cyano-6-formylphenyl)acetic acid
CID 119021513

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid?
The IUPAC name of 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid (CID 118816571) is 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid.
What is the SMILES notation for 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid?
The canonical SMILES for 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid is Cc1c(C#N)ccc(CC(=O)O)c1C=O.
What is the InChIKey of 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid?
The InChIKey is ICSRIYRNYUNBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7-9(5-12)3-2-8(4-11(14)15)10(7)6-13/h2-3,6H,4H2,1H3,(H,14,15).
What are the key properties of 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid?
2-(4-cyano-2-formyl-3-methylphenyl)acetic acid has a molecular weight of 203.20 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-formyl-3-methylphenyl)acetic acid is sourced from PubChem (CID 118816571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).