(E)-2-cyano-3-phenylprop-2-enoic acid

C10H7NO2 — CID 643159

IUPAC(E)-2-cyano-3-phenylprop-2-enoic acid
SMILESN#C/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C10H7NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H,12,13)/b9-6+
InChIKeyCDUQMGQIHYISOP-RMKNXTFCSA-N
MW173.17 g/mol
LogP1.68
Rot. Bonds2

About (E)-2-cyano-3-phenylprop-2-enoic acid

(E)-2-cyano-3-phenylprop-2-enoic acid (PubChem CID 643159) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is (E)-2-cyano-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-phenylprop-2-enoic acid
PubChem CID643159
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name(E)-2-cyano-3-phenylprop-2-enoic acid
SMILESN#C/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C10H7NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H,12,13)/b9-6+
InChIKeyCDUQMGQIHYISOP-RMKNXTFCSA-N
XLogP1.68
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-phenylprop-2-enoic acid (CID 643159) is (E)-2-cyano-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-phenylprop-2-enoic acid is N#C/C(=C\c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-phenylprop-2-enoic acid?
The InChIKey is CDUQMGQIHYISOP-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H7NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H,12,13)/b9-6+.
What are the key properties of (E)-2-cyano-3-phenylprop-2-enoic acid?
(E)-2-cyano-3-phenylprop-2-enoic acid has a molecular weight of 173.17 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-phenylprop-2-enoic acid is sourced from PubChem (CID 643159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).