[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate

C20H12N6O9 — CID 4659594

IUPAC[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate
SMILESO=C(/N=N/c1ccc(NOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12N6O9/c27-19(12-2-1-3-16(8-12)24(29)30)22-21-14-4-6-15(7-5-14)23-35-20(28)13-9-17(25(31)32)11-18(10-13)26(33)34/h1-11,23H/b22-21+
InChIKeyMZKWXPKANMFRFC-QURGRASLSA-N
MW480.35 g/mol
LogP4.52
Rot. Bonds8

About [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate

[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate (PubChem CID 4659594) has the molecular formula C20H12N6O9 and a molecular weight of 480.35 g/mol. Its IUPAC name is [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate
PubChem CID4659594
Molecular FormulaC20H12N6O9
Molecular Weight480.35 g/mol
Exact Mass480.07
IUPAC Name[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate
SMILESO=C(/N=N/c1ccc(NOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12N6O9/c27-19(12-2-1-3-16(8-12)24(29)30)22-21-14-4-6-15(7-5-14)23-35-20(28)13-9-17(25(31)32)11-18(10-13)26(33)34/h1-11,23H/b22-21+
InChIKeyMZKWXPKANMFRFC-QURGRASLSA-N
XLogP4.52
TPSA209.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 4659595
[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249
[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate
CID 4659116
N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide
CID 3490903
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
N'-anilino-3-nitro-N-(4-nitrophenyl)iminobenzenecarboximidamide
CID 101459660
ethane;methyl 3-nitrobenzoate
CID 166455377
(cyclohexylamino) 3-nitrobenzoate
CID 87667108
[4-[(4-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230149
[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5088307
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
(2-methylpropylamino) 3-nitrobenzoate
CID 91037991

Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate?
The IUPAC name of [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate (CID 4659594) is [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate.
What is the SMILES notation for [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate?
The canonical SMILES for [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate is O=C(/N=N/c1ccc(NOC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate?
The InChIKey is MZKWXPKANMFRFC-QURGRASLSA-N. The full InChI is InChI=1S/C20H12N6O9/c27-19(12-2-1-3-16(8-12)24(29)30)22-21-14-4-6-15(7-5-14)23-35-20(28)13-9-17(25(31)32)11-18(10-13)26(33)34/h1-11,23H/b22-21+.
What are the key properties of [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate?
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate has a molecular weight of 480.35 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate is sourced from PubChem (CID 4659594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).