N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide

C22H14BrNO3 — CID 3363031

IUPACN-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide
SMILESCc1cc(Br)c2c(c1NC(=O)c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H14BrNO3/c1-12-11-16(23)17-18(19(12)24-22(27)13-7-3-2-4-8-13)21(26)15-10-6-5-9-14(15)20(17)25/h2-11H,1H3,(H,24,27)
InChIKeyCTQFIEDKPHQUMQ-UHFFFAOYSA-N
MW420.26 g/mol
LogP4.79
Rot. Bonds2

About N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide

N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide (PubChem CID 3363031) has the molecular formula C22H14BrNO3 and a molecular weight of 420.26 g/mol. Its IUPAC name is N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide
PubChem CID3363031
Molecular FormulaC22H14BrNO3
Molecular Weight420.26 g/mol
Exact Mass419.02
IUPAC NameN-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide
SMILESCc1cc(Br)c2c(c1NC(=O)c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H14BrNO3/c1-12-11-16(23)17-18(19(12)24-22(27)13-7-3-2-4-8-13)21(26)15-10-6-5-9-14(15)20(17)25/h2-11H,1H3,(H,24,27)
InChIKeyCTQFIEDKPHQUMQ-UHFFFAOYSA-N
XLogP4.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide?
The IUPAC name of N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide (CID 3363031) is N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide.
What is the SMILES notation for N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide?
The canonical SMILES for N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide is Cc1cc(Br)c2c(c1NC(=O)c1ccccc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide?
The InChIKey is CTQFIEDKPHQUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO3/c1-12-11-16(23)17-18(19(12)24-22(27)13-7-3-2-4-8-13)21(26)15-10-6-5-9-14(15)20(17)25/h2-11H,1H3,(H,24,27).
What are the key properties of N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide?
N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide has a molecular weight of 420.26 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)benzamide is sourced from PubChem (CID 3363031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).