1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride

C14H17ClN2O — CID 173113542

IUPAC1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride
SMILESC=CCN1C=CN(CC(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C14H16N2O.ClH/c1-2-8-15-9-10-16(12-15)11-14(17)13-6-4-3-5-7-13;/h2-7,9-10H,1,8,11-12H2;1H
InChIKeyJUJWZIKVUYSFTP-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.52
Rot. Bonds5

About 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride

1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride (PubChem CID 173113542) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride
PubChem CID173113542
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride
SMILESC=CCN1C=CN(CC(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C14H16N2O.ClH/c1-2-8-15-9-10-16(12-15)11-14(17)13-6-4-3-5-7-13;/h2-7,9-10H,1,8,11-12H2;1H
InChIKeyJUJWZIKVUYSFTP-UHFFFAOYSA-N
XLogP2.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride (CID 173113542) is 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride is C=CCN1C=CN(CC(=O)c2ccccc2)C1.Cl.
What is the InChIKey of 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride?
The InChIKey is JUJWZIKVUYSFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O.ClH/c1-2-8-15-9-10-16(12-15)11-14(17)13-6-4-3-5-7-13;/h2-7,9-10H,1,8,11-12H2;1H.
What are the key properties of 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride?
1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride has a molecular weight of 264.76 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(3-prop-2-enyl-2H-imidazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 173113542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).