N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide

C22H14N2O6 — CID 4917485

IUPACN-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H14N2O6/c1-30-13-8-6-12(7-9-13)23-22(27)17-11-10-16-18(19(17)24(28)29)21(26)15-5-3-2-4-14(15)20(16)25/h2-11H,1H3,(H,23,27)
InChIKeyOWXGOKPYAVKZEA-UHFFFAOYSA-N
MW402.36 g/mol
LogP3.63
Rot. Bonds4

About N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide

N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide (PubChem CID 4917485) has the molecular formula C22H14N2O6 and a molecular weight of 402.36 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
PubChem CID4917485
Molecular FormulaC22H14N2O6
Molecular Weight402.36 g/mol
Exact Mass402.09
IUPAC NameN-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H14N2O6/c1-30-13-8-6-12(7-9-13)23-22(27)17-11-10-16-18(19(17)24(28)29)21(26)15-5-3-2-4-14(15)20(16)25/h2-11H,1H3,(H,23,27)
InChIKeyOWXGOKPYAVKZEA-UHFFFAOYSA-N
XLogP3.63
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 3126039
ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
CID 3908606
N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4919049
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 16618617
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
2-iodo-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 60619486
4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 136912096
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55567783
N-[4-(2-methoxyphenoxy)phenyl]-3-methyl-2-nitrobenzamide
CID 27901759
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide (CID 4917485) is N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is OWXGOKPYAVKZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O6/c1-30-13-8-6-12(7-9-13)23-22(27)17-11-10-16-18(19(17)24(28)29)21(26)15-5-3-2-4-14(15)20(16)25/h2-11H,1H3,(H,23,27).
What are the key properties of N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 402.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 4917485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).