1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one

C10H9ClN2O — CID 82052582

IUPAC1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H9ClN2O/c11-4-3-10(14)7-1-2-8-9(5-7)13-6-12-8/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyFTMSMBDMOYEWBX-UHFFFAOYSA-N
MW208.65 g/mol
LogP2.37
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one

1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one (PubChem CID 82052582) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one
PubChem CID82052582
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H9ClN2O/c11-4-3-10(14)7-1-2-8-9(5-7)13-6-12-8/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyFTMSMBDMOYEWBX-UHFFFAOYSA-N
XLogP2.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 52.37
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-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958
1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one
CID 116830801
4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
CID 116862119
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363779
N-(3H-benzimidazol-5-yl)-3-chloropropanamide
CID 110460990
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
1-(3H-benzimidazol-5-yl)-2-(dipropylamino)ethanone
CID 82052598
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
1-(3H-benzimidazol-5-yl)-2-piperazin-1-ylethanone
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1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one
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7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one (CID 82052582) is 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one is O=C(CCCl)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one?
The InChIKey is FTMSMBDMOYEWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c11-4-3-10(14)7-1-2-8-9(5-7)13-6-12-8/h1-2,5-6H,3-4H2,(H,12,13).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one?
1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one has a molecular weight of 208.65 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one is sourced from PubChem (CID 82052582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).