1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone

C17H14N2O3 — CID 660175

IUPAC1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone
SMILESCc1cc2ncn(C(=O)c3ccc4c(c3)OCO4)c2cc1C
InChIInChI=1S/C17H14N2O3/c1-10-5-13-14(6-11(10)2)19(8-18-13)17(20)12-3-4-15-16(7-12)22-9-21-15/h3-8H,9H2,1-2H3
InChIKeyGCAOJSYUHIWDPA-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.07
Rot. Bonds1

About 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone

1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone (PubChem CID 660175) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone
PubChem CID660175
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone
SMILESCc1cc2ncn(C(=O)c3ccc4c(c3)OCO4)c2cc1C
InChIInChI=1S/C17H14N2O3/c1-10-5-13-14(6-11(10)2)19(8-18-13)17(20)12-3-4-15-16(7-12)22-9-21-15/h3-8H,9H2,1-2H3
InChIKeyGCAOJSYUHIWDPA-UHFFFAOYSA-N
XLogP3.07
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone (CID 660175) is 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone is Cc1cc2ncn(C(=O)c3ccc4c(c3)OCO4)c2cc1C.
What is the InChIKey of 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone?
The InChIKey is GCAOJSYUHIWDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-5-13-14(6-11(10)2)19(8-18-13)17(20)12-3-4-15-16(7-12)22-9-21-15/h3-8H,9H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone?
1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone has a molecular weight of 294.31 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone is sourced from PubChem (CID 660175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).