3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid

C11H9NO3 — CID 155380153

IUPAC3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
SMILESCc1c(C#N)cccc1C(=O)CC(=O)O
InChIInChI=1S/C11H9NO3/c1-7-8(6-12)3-2-4-9(7)10(13)5-11(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeySPNZDSZPNHRQTB-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.52
Rot. Bonds3

About 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid

3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid (PubChem CID 155380153) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
PubChem CID155380153
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
SMILESCc1c(C#N)cccc1C(=O)CC(=O)O
InChIInChI=1S/C11H9NO3/c1-7-8(6-12)3-2-4-9(7)10(13)5-11(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKeySPNZDSZPNHRQTB-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218
3-(2-amino-3-methylphenyl)-3-oxopropanoic acid
CID 105446835
3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170824026
3-cyano-2-(ethylamino)benzoic acid
CID 66674956
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174405207
2-(3-cyano-2-methylphenyl)-2-fluoropropanoic acid
CID 171559885
3-[(2E)-4-chloropenta-2,4-dien-2-yl]-2-methylbenzonitrile
CID 163977319

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid (CID 155380153) is 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid is Cc1c(C#N)cccc1C(=O)CC(=O)O.
What is the InChIKey of 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid?
The InChIKey is SPNZDSZPNHRQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7-8(6-12)3-2-4-9(7)10(13)5-11(14)15/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid?
3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 155380153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).