3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one

C18H14N2O2 — CID 3164319

IUPAC3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one
SMILESCc1cc2nc(-c3cc4ccccc4oc3=O)[nH]c2cc1C
InChIInChI=1S/C18H14N2O2/c1-10-7-14-15(8-11(10)2)20-17(19-14)13-9-12-5-3-4-6-16(12)22-18(13)21/h3-9H,1-2H3,(H,19,20)
InChIKeyPFXLYRWGECOECL-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.95
Rot. Bonds1

About 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one

3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one (PubChem CID 3164319) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one
PubChem CID3164319
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one
SMILESCc1cc2nc(-c3cc4ccccc4oc3=O)[nH]c2cc1C
InChIInChI=1S/C18H14N2O2/c1-10-7-14-15(8-11(10)2)20-17(19-14)13-9-12-5-3-4-6-16(12)22-18(13)21/h3-9H,1-2H3,(H,19,20)
InChIKeyPFXLYRWGECOECL-UHFFFAOYSA-N
XLogP3.95
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one?
The IUPAC name of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one (CID 3164319) is 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one?
The canonical SMILES for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one is Cc1cc2nc(-c3cc4ccccc4oc3=O)[nH]c2cc1C.
What is the InChIKey of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one?
The InChIKey is PFXLYRWGECOECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-10-7-14-15(8-11(10)2)20-17(19-14)13-9-12-5-3-4-6-16(12)22-18(13)21/h3-9H,1-2H3,(H,19,20).
What are the key properties of 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one?
3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one has a molecular weight of 290.32 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-1H-benzimidazol-2-yl)chromen-2-one is sourced from PubChem (CID 3164319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).