N-benzyl-9,10-dioxoanthracene-2-carboxamide

C22H15NO3 — CID 71426393

IUPACN-benzyl-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15NO3/c24-20-16-8-4-5-9-17(16)21(25)19-12-15(10-11-18(19)20)22(26)23-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,23,26)
InChIKeyVGOLVHFOMMCQLQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.39
Rot. Bonds3

About N-benzyl-9,10-dioxoanthracene-2-carboxamide

N-benzyl-9,10-dioxoanthracene-2-carboxamide (PubChem CID 71426393) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-benzyl-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-9,10-dioxoanthracene-2-carboxamide
PubChem CID71426393
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC NameN-benzyl-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15NO3/c24-20-16-8-4-5-9-17(16)21(25)19-12-15(10-11-18(19)20)22(26)23-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,23,26)
InChIKeyVGOLVHFOMMCQLQ-UHFFFAOYSA-N
XLogP3.39
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.39
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-benzyl-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-benzyl-9,10-dioxoanthracene-2-carboxamide (CID 71426393) is N-benzyl-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-benzyl-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-benzyl-9,10-dioxoanthracene-2-carboxamide is O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-benzyl-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is VGOLVHFOMMCQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c24-20-16-8-4-5-9-17(16)21(25)19-12-15(10-11-18(19)20)22(26)23-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,23,26).
What are the key properties of N-benzyl-9,10-dioxoanthracene-2-carboxamide?
N-benzyl-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 71426393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).