3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one

C16H9BrN2O2 — CID 696101

IUPAC3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9BrN2O2/c17-10-5-6-14-9(7-10)8-11(16(20)21-14)15-18-12-3-1-2-4-13(12)19-15/h1-8H,(H,18,19)
InChIKeyUKZLKDOQCWALRX-UHFFFAOYSA-N
MW341.16 g/mol
LogP4.10
Rot. Bonds1

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

3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one (PubChem CID 696101) has the molecular formula C16H9BrN2O2 and a molecular weight of 341.16 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one
PubChem CID696101
Molecular FormulaC16H9BrN2O2
Molecular Weight341.16 g/mol
Exact Mass339.98
IUPAC Name3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9BrN2O2/c17-10-5-6-14-9(7-10)8-11(16(20)21-14)15-18-12-3-1-2-4-13(12)19-15/h1-8H,(H,18,19)
InChIKeyUKZLKDOQCWALRX-UHFFFAOYSA-N
XLogP4.10
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 54.10
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-(1H-benzimidazol-2-yl)-6-bromochromen-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one (CID 696101) is 3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one?
The InChIKey is UKZLKDOQCWALRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O2/c17-10-5-6-14-9(7-10)8-11(16(20)21-14)15-18-12-3-1-2-4-13(12)19-15/h1-8H,(H,18,19).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one?
3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one has a molecular weight of 341.16 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-bromochromen-2-one is sourced from PubChem (CID 696101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).