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

C21H12ClNO3 — CID 2839048

IUPAC2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide
SMILESO=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1Cl
InChIInChI=1S/C21H12ClNO3/c22-16-10-4-3-8-14(16)21(26)23-17-11-5-9-15-18(17)20(25)13-7-2-1-6-12(13)19(15)24/h1-11H,(H,23,26)
InChIKeyOXTNQKFXUFNLGY-UHFFFAOYSA-N
MW361.78 g/mol
LogP4.37
Rot. Bonds2

About 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide

2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide (PubChem CID 2839048) has the molecular formula C21H12ClNO3 and a molecular weight of 361.78 g/mol. Its IUPAC name is 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide
PubChem CID2839048
Molecular FormulaC21H12ClNO3
Molecular Weight361.78 g/mol
Exact Mass361.05
IUPAC Name2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide
SMILESO=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1Cl
InChIInChI=1S/C21H12ClNO3/c22-16-10-4-3-8-14(16)21(26)23-17-11-5-9-15-18(17)20(25)13-7-2-1-6-12(13)19(15)24/h1-11H,(H,23,26)
InChIKeyOXTNQKFXUFNLGY-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 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide?
The IUPAC name of 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide (CID 2839048) is 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide?
The canonical SMILES for 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide is O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide?
The InChIKey is OXTNQKFXUFNLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNO3/c22-16-10-4-3-8-14(16)21(26)23-17-11-5-9-15-18(17)20(25)13-7-2-1-6-12(13)19(15)24/h1-11H,(H,23,26).
What are the key properties of 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide?
2-chloro-N-(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 2-chloro-N-(9,10-dioxoanthracen-1-yl)benzamide is sourced from PubChem (CID 2839048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).