2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione

C18H11ClN2O2 — CID 14640622

IUPAC2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nc(CCl)n2-c1ccccc1
InChIInChI=1S/C18H11ClN2O2/c19-10-14-20-15-16(21(14)11-6-2-1-3-7-11)18(23)13-9-5-4-8-12(13)17(15)22/h1-9H,10H2
InChIKeyLLQWLNAEWSMIGJ-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.39
Rot. Bonds2

About 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione

2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione (PubChem CID 14640622) has the molecular formula C18H11ClN2O2 and a molecular weight of 322.75 g/mol. Its IUPAC name is 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione
PubChem CID14640622
Molecular FormulaC18H11ClN2O2
Molecular Weight322.75 g/mol
Exact Mass322.05
IUPAC Name2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nc(CCl)n2-c1ccccc1
InChIInChI=1S/C18H11ClN2O2/c19-10-14-20-15-16(21(14)11-6-2-1-3-7-11)18(23)13-9-5-4-8-12(13)17(15)22/h1-9H,10H2
InChIKeyLLQWLNAEWSMIGJ-UHFFFAOYSA-N
XLogP3.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1-phenylbenzimidazole;hydrochloride
CID 53407605
2-methyl-3-naphthalen-2-ylbenzo[f]benzimidazole-4,9-dione
CID 3586113
3-(3-bromophenyl)-2-(chloromethyl)quinazolin-4-one
CID 61065103
3,5-dichloro-6-(2-methylphenyl)-1-phenylpyrazin-2-one
CID 45268991
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
2-(chloromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 61064933
3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione
CID 91972714
6-(chloromethyl)-2-methylsulfanyl-1-phenylpyrimidin-4-one
CID 14222690
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
5-bromo-2-(chloromethyl)-6-fluoro-1-phenylbenzimidazole
CID 66085949
3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
CID 115397292

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione?
The IUPAC name of 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione (CID 14640622) is 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione is O=C1c2ccccc2C(=O)c2c1nc(CCl)n2-c1ccccc1.
What is the InChIKey of 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione?
The InChIKey is LLQWLNAEWSMIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O2/c19-10-14-20-15-16(21(14)11-6-2-1-3-7-11)18(23)13-9-5-4-8-12(13)17(15)22/h1-9H,10H2.
What are the key properties of 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione?
2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione has a molecular weight of 322.75 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-phenylbenzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 14640622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).