6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one

C12H13ClN2O2 — CID 117207162

IUPAC6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1C1CCCOC1
InChIInChI=1S/C12H13ClN2O2/c13-8-3-4-11-10(6-8)14-12(16)15(11)9-2-1-5-17-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyQWHWRANJEOUCOZ-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.33
Rot. Bonds1

About 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one

6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one (PubChem CID 117207162) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
PubChem CID117207162
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1C1CCCOC1
InChIInChI=1S/C12H13ClN2O2/c13-8-3-4-11-10(6-8)14-12(16)15(11)9-2-1-5-17-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyQWHWRANJEOUCOZ-UHFFFAOYSA-N
XLogP2.33
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117207372
5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117207901
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
3-(4-aminocyclohexyl)-6-chloro-1H-benzimidazol-2-one;hydrochloride
CID 118292535
7-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117206304
5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione
CID 113316106
4-hydroxy-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117208712
7-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117206305
5-chloro-3-(1,1-dioxothian-3-yl)-1H-benzimidazol-2-one
CID 117207903
6-chloro-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 172968606
6-chloro-3-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968093
6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968198

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one (CID 117207162) is 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(Cl)ccc2n1C1CCCOC1.
What is the InChIKey of 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one?
The InChIKey is QWHWRANJEOUCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-8-3-4-11-10(6-8)14-12(16)15(11)9-2-1-5-17-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16).
What are the key properties of 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one?
6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one has a molecular weight of 252.70 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).