4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride

C13H14Cl2N2O — CID 67157646

IUPAC4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride
SMILESCC(=O)C(Cc1ccc(Cl)cc1)n1ccnc1.Cl
InChIInChI=1S/C13H13ClN2O.ClH/c1-10(17)13(16-7-6-15-9-16)8-11-2-4-12(14)5-3-11;/h2-7,9,13H,8H2,1H3;1H
InChIKeyZHDVJWBCTZODTP-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.33
Rot. Bonds4

About 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride

4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride (PubChem CID 67157646) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride
PubChem CID67157646
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride
SMILESCC(=O)C(Cc1ccc(Cl)cc1)n1ccnc1.Cl
InChIInChI=1S/C13H13ClN2O.ClH/c1-10(17)13(16-7-6-15-9-16)8-11-2-4-12(14)5-3-11;/h2-7,9,13H,8H2,1H3;1H
InChIKeyZHDVJWBCTZODTP-UHFFFAOYSA-N
XLogP3.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride (CID 67157646) is 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride is CC(=O)C(Cc1ccc(Cl)cc1)n1ccnc1.Cl.
What is the InChIKey of 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride?
The InChIKey is ZHDVJWBCTZODTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O.ClH/c1-10(17)13(16-7-6-15-9-16)8-11-2-4-12(14)5-3-11;/h2-7,9,13H,8H2,1H3;1H.
What are the key properties of 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride?
4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride has a molecular weight of 285.17 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride is sourced from PubChem (CID 67157646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).