5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one

C12H13ClN2O2 — CID 42157586

IUPAC5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one
SMILESC[C@H](Cl)C(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C12H13ClN2O2/c1-7(13)11(16)8-4-5-9-10(6-8)15(3)12(17)14(9)2/h4-7H,1-3H3/t7-/m0/s1
InChIKeyATRAECPEHKXFDZ-ZETCQYMHSA-N
MW252.70 g/mol
LogP1.69
Rot. Bonds2

About 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one

5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 42157586) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID42157586
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one
SMILESC[C@H](Cl)C(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C12H13ClN2O2/c1-7(13)11(16)8-4-5-9-10(6-8)15(3)12(17)14(9)2/h4-7H,1-3H3/t7-/m0/s1
InChIKeyATRAECPEHKXFDZ-ZETCQYMHSA-N
XLogP1.69
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-(3-methylpentanoyl)benzimidazol-2-one
CID 114874045
1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazine-1-carbonyl]benzimidazol-2-one
CID 110800287
(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid
CID 82124114
methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate
CID 112616455
N-tert-butyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide
CID 110765410
1,3-dimethyl-5-propan-2-ylbenzimidazol-2-one
CID 59333227
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172
1,3-dimethyl-5-[3-(methylamino)propanoyl]benzimidazol-2-one
CID 82498508
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
CID 110801795
1,3-dimethyl-5-octanoylbenzimidazol-2-one
CID 62298843
2-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoethoxy]acetic acid
CID 62300427
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetic acid
CID 45157012

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one (CID 42157586) is 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one is C[C@H](Cl)C(=O)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is ATRAECPEHKXFDZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-7(13)11(16)8-4-5-9-10(6-8)15(3)12(17)14(9)2/h4-7H,1-3H3/t7-/m0/s1.
What are the key properties of 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one?
5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 252.70 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-chloropropanoyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 42157586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).