2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one

C20H13N2O2+ — CID 2054739

IUPAC2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C20H12N2O2/c23-20-15(19-21-16-7-3-4-8-17(16)22-19)11-14-13-6-2-1-5-12(13)9-10-18(14)24-20/h1-11H,(H,21,22)/p+1
InChIKeyAEBQQUVVVGSWHK-UHFFFAOYSA-O
MW313.34 g/mol
LogP3.91
Rot. Bonds1

About 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one

2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one (PubChem CID 2054739) has the molecular formula C20H13N2O2+ and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one
PubChem CID2054739
Molecular FormulaC20H13N2O2+
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C20H12N2O2/c23-20-15(19-21-16-7-3-4-8-17(16)22-19)11-14-13-6-2-1-5-12(13)9-10-18(14)24-20/h1-11H,(H,21,22)/p+1
InChIKeyAEBQQUVVVGSWHK-UHFFFAOYSA-O
XLogP3.91
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one?
The IUPAC name of 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one (CID 2054739) is 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1[nH]c2ccccc2[nH+]1.
What is the InChIKey of 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one?
The InChIKey is AEBQQUVVVGSWHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12N2O2/c23-20-15(19-21-16-7-3-4-8-17(16)22-19)11-14-13-6-2-1-5-12(13)9-10-18(14)24-20/h1-11H,(H,21,22)/p+1.
What are the key properties of 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one?
2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one has a molecular weight of 313.34 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one is sourced from PubChem (CID 2054739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).