1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one

C14H15ClN2O — CID 114529460

IUPAC1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CCC(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H15ClN2O/c1-17-9-8-16-14(17)7-6-12(18)10-11-4-2-3-5-13(11)15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyJWHIPDUBQITWKR-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.82
Rot. Bonds5

About 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one

1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one (PubChem CID 114529460) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
PubChem CID114529460
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
SMILESCn1ccnc1CCC(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H15ClN2O/c1-17-9-8-16-14(17)7-6-12(18)10-11-4-2-3-5-13(11)15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyJWHIPDUBQITWKR-UHFFFAOYSA-N
XLogP2.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529485
1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529555
6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
CID 105133851
1-(2-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529457
1-(3-aminophenyl)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 114533349
1-(5-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811684
3-(1-methylimidazol-2-yl)-1-naphthalen-1-ylpropan-1-one
CID 114529474
1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529640
2-[2-[(2-chlorophenyl)methyl]imidazol-1-yl]acetic acid
CID 82560014
1-(2-methoxyethoxy)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 102927322
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one (CID 114529460) is 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one is Cn1ccnc1CCC(=O)Cc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one?
The InChIKey is JWHIPDUBQITWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-17-9-8-16-14(17)7-6-12(18)10-11-4-2-3-5-13(11)15/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one?
1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one has a molecular weight of 262.74 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 114529460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).