3-chloro-1-(1H-imidazol-5-yl)propan-1-one

C6H7ClN2O — CID 146026723

IUPAC3-chloro-1-(1H-imidazol-5-yl)propan-1-one
SMILESO=C(CCCl)c1cnc[nH]1
InChIInChI=1S/C6H7ClN2O/c7-2-1-6(10)5-3-8-4-9-5/h3-4H,1-2H2,(H,8,9)
InChIKeyQSVXLTGJSDKAHG-UHFFFAOYSA-N
MW158.59 g/mol
LogP1.22
Rot. Bonds3

About 3-chloro-1-(1H-imidazol-5-yl)propan-1-one

3-chloro-1-(1H-imidazol-5-yl)propan-1-one (PubChem CID 146026723) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 3-chloro-1-(1H-imidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(1H-imidazol-5-yl)propan-1-one
PubChem CID146026723
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name3-chloro-1-(1H-imidazol-5-yl)propan-1-one
SMILESO=C(CCCl)c1cnc[nH]1
InChIInChI=1S/C6H7ClN2O/c7-2-1-6(10)5-3-8-4-9-5/h3-4H,1-2H2,(H,8,9)
InChIKeyQSVXLTGJSDKAHG-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

1-(1H-imidazol-5-yl)pent-4-en-1-one
CID 565715
ethane;1-(1H-imidazol-5-yl)propan-1-one
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1-(1H-imidazol-5-yl)-4-methoxybutan-1-one
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(8S)-1-(1H-imidazol-5-yl)-8-methyldecan-1-one
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bis(1H-imidazole-5-carboxylic acid);manganese
CID 134691385
1H-imidazole-5-carboxylic acid;dihydrate
CID 140542846
N,N-diethyl-3-(1H-imidazol-5-yl)-3-oxopropanamide
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1H-imidazole-5-carbohydrazide;hydrochloride
CID 141069695
cis-(1R,2S)-2-(1H-imidazole-5-carbonyl)-N-[3-(1H-imidazol-5-yl)-3-oxopropyl]cyclopropane-1-carboxamide
CID 67566420
3-chloro-1-(1H-imidazol-2-yl)propan-1-one
CID 19700809

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1H-imidazol-5-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(1H-imidazol-5-yl)propan-1-one (CID 146026723) is 3-chloro-1-(1H-imidazol-5-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(1H-imidazol-5-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(1H-imidazol-5-yl)propan-1-one is O=C(CCCl)c1cnc[nH]1.
What is the InChIKey of 3-chloro-1-(1H-imidazol-5-yl)propan-1-one?
The InChIKey is QSVXLTGJSDKAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c7-2-1-6(10)5-3-8-4-9-5/h3-4H,1-2H2,(H,8,9).
What are the key properties of 3-chloro-1-(1H-imidazol-5-yl)propan-1-one?
3-chloro-1-(1H-imidazol-5-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-5-yl)propan-1-one is sourced from PubChem (CID 146026723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).