[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone

C17H14BrN3O — CID 90505707

IUPAC[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone
SMILESO=C(c1ccccc1Br)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H14BrN3O/c18-13-6-2-1-5-12(13)17(22)21-9-11(10-21)16-19-14-7-3-4-8-15(14)20-16/h1-8,11H,9-10H2,(H,19,20)
InChIKeyKSYCDWJSQMTRDQ-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.57
Rot. Bonds2

About [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone

[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone (PubChem CID 90505707) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone
PubChem CID90505707
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone
SMILESO=C(c1ccccc1Br)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H14BrN3O/c18-13-6-2-1-5-12(13)17(22)21-9-11(10-21)16-19-14-7-3-4-8-15(14)20-16/h1-8,11H,9-10H2,(H,19,20)
InChIKeyKSYCDWJSQMTRDQ-UHFFFAOYSA-N
XLogP3.57
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-chlorophenyl)methanone
CID 90505704
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90505719
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
CID 90505686
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 90505795
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(3-hydroxyphenyl)methanone
CID 155947898
(2-bromophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756879
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 55497026
3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 166277654
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1H-indol-5-yl)methanone
CID 90505803
[(3S)-3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51137015
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
4-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 90505752

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone (CID 90505707) is [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone is O=C(c1ccccc1Br)N1CC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone?
The InChIKey is KSYCDWJSQMTRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c18-13-6-2-1-5-12(13)17(22)21-9-11(10-21)16-19-14-7-3-4-8-15(14)20-16/h1-8,11H,9-10H2,(H,19,20).
What are the key properties of [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone?
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone has a molecular weight of 356.22 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone is sourced from PubChem (CID 90505707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).