6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one

C22H13BrN2O — CID 2297793

IUPAC6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one
SMILESCc1cc(Br)c2c3c(nc(-c4ccccc4)nc13)-c1ccccc1C2=O
InChIInChI=1S/C22H13BrN2O/c1-12-11-16(23)17-18-19(12)24-22(13-7-3-2-4-8-13)25-20(18)14-9-5-6-10-15(14)21(17)26/h2-11H,1H3
InChIKeySDLBZXVOAUJJAJ-UHFFFAOYSA-N
MW401.26 g/mol
LogP5.58
Rot. Bonds1

About 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one

6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one (PubChem CID 2297793) has the molecular formula C22H13BrN2O and a molecular weight of 401.26 g/mol. Its IUPAC name is 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one.

Molecular Properties

Compound Name6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one
PubChem CID2297793
Molecular FormulaC22H13BrN2O
Molecular Weight401.26 g/mol
Exact Mass400.02
IUPAC Name6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one
SMILESCc1cc(Br)c2c3c(nc(-c4ccccc4)nc13)-c1ccccc1C2=O
InChIInChI=1S/C22H13BrN2O/c1-12-11-16(23)17-18-19(12)24-22(13-7-3-2-4-8-13)25-20(18)14-9-5-6-10-15(14)21(17)26/h2-11H,1H3
InChIKeySDLBZXVOAUJJAJ-UHFFFAOYSA-N
XLogP5.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.26
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one?
The IUPAC name of 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one (CID 2297793) is 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one.
What is the SMILES notation for 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one?
The canonical SMILES for 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one is Cc1cc(Br)c2c3c(nc(-c4ccccc4)nc13)-c1ccccc1C2=O.
What is the InChIKey of 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one?
The InChIKey is SDLBZXVOAUJJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O/c1-12-11-16(23)17-18-19(12)24-22(13-7-3-2-4-8-13)25-20(18)14-9-5-6-10-15(14)21(17)26/h2-11H,1H3.
What are the key properties of 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one?
6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one has a molecular weight of 401.26 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methyl-2-phenylbenzo[e]perimidin-7-one is sourced from PubChem (CID 2297793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).