N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide

C21H12ClNO3 — CID 6679

IUPACN-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C21H12ClNO3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,(H,23,26)
InChIKeyFNCVZYRPXOZNSM-UHFFFAOYSA-N
MW361.78 g/mol
LogP4.37
Rot. Bonds2

About N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide

N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide (PubChem CID 6679) has the molecular formula C21H12ClNO3 and a molecular weight of 361.78 g/mol. Its IUPAC name is N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide
PubChem CID6679
Molecular FormulaC21H12ClNO3
Molecular Weight361.78 g/mol
Exact Mass361.05
IUPAC NameN-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C21H12ClNO3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,(H,23,26)
InChIKeyFNCVZYRPXOZNSM-UHFFFAOYSA-N
XLogP4.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 54.37
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-chloro-9,10-dioxoanthracen-1-yl)benzamide?
The IUPAC name of N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide (CID 6679) is N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide.
What is the SMILES notation for N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide?
The canonical SMILES for N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide is O=C(Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide?
The InChIKey is FNCVZYRPXOZNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNO3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,(H,23,26).
What are the key properties of N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide?
N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide has a molecular weight of 361.78 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-9,10-dioxoanthracen-1-yl)benzamide is sourced from PubChem (CID 6679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).