5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

C14H13ClN2O2 — CID 62298507

IUPAC5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)c3ccoc3)ccc21
InChIInChI=1S/C14H13ClN2O2/c1-16-11-4-3-9(7-12(11)17(2)14(16)18)13(15)10-5-6-19-8-10/h3-8,13H,1-2H3
InChIKeyIQCSYZKRBHEUBH-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.80
Rot. Bonds2

About 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 62298507) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID62298507
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)c3ccoc3)ccc21
InChIInChI=1S/C14H13ClN2O2/c1-16-11-4-3-9(7-12(11)17(2)14(16)18)13(15)10-5-6-19-8-10/h3-8,13H,1-2H3
InChIKeyIQCSYZKRBHEUBH-UHFFFAOYSA-N
XLogP2.80
TPSA40.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-3-(5-iodofuran-2-yl)prop-2-enoyl]-1,3-dimethylbenzimidazol-2-one
CID 178292800
5-[(E)-3-(furan-3-yl)prop-2-enoyl]-1,3-dimethylbenzimidazol-2-one
CID 178292953
5-[(E)-3-(1-benzofuran-3-yl)prop-2-enoyl]-1,3-dimethylbenzimidazol-2-one
CID 178294076
5-[(E)-3-(furan-2-yl)prop-2-enoyl]-1,3-dimethylbenzimidazol-2-one
CID 178321998
1-(2,2-Dimethylpropyl)-5-(furan-3-yl)-3-methylbenzimidazol-2-one
CID 56655587
3-[5-(2-Oxo-1,3-dihydrobenzimidazol-5-yl)furan-2-yl]propanal
CID 57834030
5-[Amino-(2-methylfuran-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43384347
5-(Furan-3-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 43462970
5-(2-Methylfuran-3-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 43462972
5-[Amino(furan-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43464025
5-[Amino-(2,5-dimethylfuran-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43464027
5-[Furan-3-yl(methylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43483511

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 62298507) is 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Cl)c3ccoc3)ccc21.
What is the InChIKey of 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is IQCSYZKRBHEUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-16-11-4-3-9(7-12(11)17(2)14(16)18)13(15)10-5-6-19-8-10/h3-8,13H,1-2H3.
What are the key properties of 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 276.72 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(furan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62298507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).