3-chloro-1-(1H-imidazol-2-yl)propan-1-one

C6H7ClN2O — CID 19700809

IUPAC3-chloro-1-(1H-imidazol-2-yl)propan-1-one
SMILESO=C(CCCl)c1ncc[nH]1
InChIInChI=1S/C6H7ClN2O/c7-2-1-5(10)6-8-3-4-9-6/h3-4H,1-2H2,(H,8,9)
InChIKeyQDQCLXOCDHZRIE-UHFFFAOYSA-N
MW158.59 g/mol
LogP1.22
Rot. Bonds3

About 3-chloro-1-(1H-imidazol-2-yl)propan-1-one

3-chloro-1-(1H-imidazol-2-yl)propan-1-one (PubChem CID 19700809) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 3-chloro-1-(1H-imidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(1H-imidazol-2-yl)propan-1-one
PubChem CID19700809
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name3-chloro-1-(1H-imidazol-2-yl)propan-1-one
SMILESO=C(CCCl)c1ncc[nH]1
InChIInChI=1S/C6H7ClN2O/c7-2-1-5(10)6-8-3-4-9-6/h3-4H,1-2H2,(H,8,9)
InChIKeyQDQCLXOCDHZRIE-UHFFFAOYSA-N
XLogP1.22
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1H-imidazol-2-yl)-2-methylidene-6-oxohexanoic acid
CID 70351250
6-(1H-imidazol-2-yl)-2-methyl-6-oxohex-2-enoic acid
CID 70351251
bis(1H-imidazol-2-yl)methanone;oxalyl dichloride
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1-(1H-imidazol-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007743
1-(1H-imidazol-2-yl)-2-piperidin-1-ylethanone
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azane;cobalt;1H-imidazole-2-carboxylic acid
CID 175883152
3-chloro-1-(1H-imidazol-5-yl)propan-1-one
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(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one
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2-(hydroxymethyl)-1-(1H-imidazol-2-yl)but-3-en-1-one
CID 19018083
1H-imidazol-2-yl(1H-1,2,4-triazol-5-yl)methanone
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CID 11412697

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1H-imidazol-2-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(1H-imidazol-2-yl)propan-1-one (CID 19700809) is 3-chloro-1-(1H-imidazol-2-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(1H-imidazol-2-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(1H-imidazol-2-yl)propan-1-one is O=C(CCCl)c1ncc[nH]1.
What is the InChIKey of 3-chloro-1-(1H-imidazol-2-yl)propan-1-one?
The InChIKey is QDQCLXOCDHZRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c7-2-1-5(10)6-8-3-4-9-6/h3-4H,1-2H2,(H,8,9).
What are the key properties of 3-chloro-1-(1H-imidazol-2-yl)propan-1-one?
3-chloro-1-(1H-imidazol-2-yl)propan-1-one has a molecular weight of 158.59 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1H-imidazol-2-yl)propan-1-one is sourced from PubChem (CID 19700809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).