(6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone

C13H13BrN2O2 — CID 166644519

IUPAC(6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone
SMILESCn1c(C(=O)C2CCOC2)nc2ccc(Br)cc21
InChIInChI=1S/C13H13BrN2O2/c1-16-11-6-9(14)2-3-10(11)15-13(16)12(17)8-4-5-18-7-8/h2-3,6,8H,4-5,7H2,1H3
InChIKeyGHSBECAYJFCZJE-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.56
Rot. Bonds2

About (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone

(6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone (PubChem CID 166644519) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone
PubChem CID166644519
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name(6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone
SMILESCn1c(C(=O)C2CCOC2)nc2ccc(Br)cc21
InChIInChI=1S/C13H13BrN2O2/c1-16-11-6-9(14)2-3-10(11)15-13(16)12(17)8-4-5-18-7-8/h2-3,6,8H,4-5,7H2,1H3
InChIKeyGHSBECAYJFCZJE-UHFFFAOYSA-N
XLogP2.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone?
The IUPAC name of (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone (CID 166644519) is (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone?
The canonical SMILES for (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone is Cn1c(C(=O)C2CCOC2)nc2ccc(Br)cc21.
What is the InChIKey of (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone?
The InChIKey is GHSBECAYJFCZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-11-6-9(14)2-3-10(11)15-13(16)12(17)8-4-5-18-7-8/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone?
(6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone has a molecular weight of 309.16 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1-methylbenzimidazol-2-yl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 166644519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).