(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid

C12H9NO3 — CID 171017147

IUPAC(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
SMILESCc1cc(C=O)c(C#N)cc1/C=C/C(=O)O
InChIInChI=1S/C12H9NO3/c1-8-4-11(7-14)10(6-13)5-9(8)2-3-12(15)16/h2-5,7H,1H3,(H,15,16)/b3-2+
InChIKeyZFVSQIMDBWNGFV-NSCUHMNNSA-N
MW215.21 g/mol
LogP1.78
Rot. Bonds3

About (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid

(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid (PubChem CID 171017147) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
PubChem CID171017147
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
SMILESCc1cc(C=O)c(C#N)cc1/C=C/C(=O)O
InChIInChI=1S/C12H9NO3/c1-8-4-11(7-14)10(6-13)5-9(8)2-3-12(15)16/h2-5,7H,1H3,(H,15,16)/b3-2+
InChIKeyZFVSQIMDBWNGFV-NSCUHMNNSA-N
XLogP1.78
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-cyano-5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171026818
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
3-(2-cyano-4-methylphenyl)prop-2-enoic acid
CID 67162304
5-cyano-4-formyl-2-methylbenzoyl chloride
CID 171017520
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018017
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid (CID 171017147) is (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid is Cc1cc(C=O)c(C#N)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid?
The InChIKey is ZFVSQIMDBWNGFV-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H9NO3/c1-8-4-11(7-14)10(6-13)5-9(8)2-3-12(15)16/h2-5,7H,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid?
(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 171017147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).