N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide

C24H14BrNO2 — CID 163426846

IUPACN-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1cccc3c(Br)ccc-2c13)c1ccccc1
InChIInChI=1S/C24H14BrNO2/c25-21-12-11-17-16-10-9-15(26-24(28)14-5-2-1-3-6-14)13-20(16)23(27)19-8-4-7-18(21)22(17)19/h1-13H,(H,26,28)
InChIKeyANGIEONEPIMOPO-UHFFFAOYSA-N
MW428.29 g/mol
LogP6.07
Rot. Bonds2

About N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide

N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide (PubChem CID 163426846) has the molecular formula C24H14BrNO2 and a molecular weight of 428.29 g/mol. Its IUPAC name is N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide.

Molecular Properties

Compound NameN-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide
PubChem CID163426846
Molecular FormulaC24H14BrNO2
Molecular Weight428.29 g/mol
Exact Mass427.02
IUPAC NameN-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1cccc3c(Br)ccc-2c13)c1ccccc1
InChIInChI=1S/C24H14BrNO2/c25-21-12-11-17-16-10-9-15(26-24(28)14-5-2-1-3-6-14)13-20(16)23(27)19-8-4-7-18(21)22(17)19/h1-13H,(H,26,28)
InChIKeyANGIEONEPIMOPO-UHFFFAOYSA-N
XLogP6.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide?
The IUPAC name of N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide (CID 163426846) is N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide.
What is the SMILES notation for N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide?
The canonical SMILES for N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide is O=C(Nc1ccc2c(c1)C(=O)c1cccc3c(Br)ccc-2c13)c1ccccc1.
What is the InChIKey of N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide?
The InChIKey is ANGIEONEPIMOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrNO2/c25-21-12-11-17-16-10-9-15(26-24(28)14-5-2-1-3-6-14)13-20(16)23(27)19-8-4-7-18(21)22(17)19/h1-13H,(H,26,28).
What are the key properties of N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide?
N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide has a molecular weight of 428.29 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-7-oxobenzo[a]phenalen-9-yl)benzamide is sourced from PubChem (CID 163426846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).