5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one

C12H12BrClN2O2 — CID 104645862

IUPAC5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(=O)CCCl)c(Br)cc21
InChIInChI=1S/C12H12BrClN2O2/c1-15-9-5-7(11(17)3-4-14)8(13)6-10(9)16(2)12(15)18/h5-6H,3-4H2,1-2H3
InChIKeyPKECAOVTHJAOEA-UHFFFAOYSA-N
MW331.60 g/mol
LogP2.45
Rot. Bonds3

About 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one

5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 104645862) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one
PubChem CID104645862
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(=O)CCCl)c(Br)cc21
InChIInChI=1S/C12H12BrClN2O2/c1-15-9-5-7(11(17)3-4-14)8(13)6-10(9)16(2)12(15)18/h5-6H,3-4H2,1-2H3
InChIKeyPKECAOVTHJAOEA-UHFFFAOYSA-N
XLogP2.45
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one (CID 104645862) is 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(=O)CCCl)c(Br)cc21.
What is the InChIKey of 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is PKECAOVTHJAOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-15-9-5-7(11(17)3-4-14)8(13)6-10(9)16(2)12(15)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 331.60 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(3-chloropropanoyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 104645862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).