5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one

C10H9BrN2O2 — CID 116859823

IUPAC5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(=O)C(Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H9BrN2O2/c1-5(14)9(11)6-2-3-7-8(4-6)13-10(15)12-7/h2-4,9H,1H3,(H2,12,13,15)
InChIKeyGUNKZXDYSWYKTL-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.88
Rot. Bonds2

About 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one

5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 116859823) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID116859823
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(=O)C(Br)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H9BrN2O2/c1-5(14)9(11)6-2-3-7-8(4-6)13-10(15)12-7/h2-4,9H,1H3,(H2,12,13,15)
InChIKeyGUNKZXDYSWYKTL-UHFFFAOYSA-N
XLogP1.88
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 82118893
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283003
5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 116910558
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
CID 116939209
2-bromo-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propanamide
CID 114327723
5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 113422361
2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanehydrazide
CID 116843911
5-(2,2-difluoro-1-hydroxyethyl)-1,3-dihydrobenzimidazol-2-one
CID 104632705
5-[1-(dimethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 116914662
5-(1-amino-2-methylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 43186831

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one (CID 116859823) is 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one is CC(=O)C(Br)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GUNKZXDYSWYKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-5(14)9(11)6-2-3-7-8(4-6)13-10(15)12-7/h2-4,9H,1H3,(H2,12,13,15).
What are the key properties of 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one?
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 269.10 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 116859823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).