[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate

C20H12BrN5O7 — CID 4659116

IUPAC[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate
SMILESO=C(/N=N/c1ccc(NOC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Br
InChIInChI=1S/C20H12BrN5O7/c21-17-4-2-1-3-15(17)19(27)23-22-12-5-7-13(8-6-12)24-33-20(28)16-10-9-14(25(29)30)11-18(16)26(31)32/h1-11,24H/b23-22+
InChIKeyGYXRLSMSNIBUMW-GHVJWSGMSA-N
MW514.25 g/mol
LogP5.37
Rot. Bonds7

About [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate

[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate (PubChem CID 4659116) has the molecular formula C20H12BrN5O7 and a molecular weight of 514.25 g/mol. Its IUPAC name is [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate.

Molecular Properties

Compound Name[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate
PubChem CID4659116
Molecular FormulaC20H12BrN5O7
Molecular Weight514.25 g/mol
Exact Mass512.99
IUPAC Name[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate
SMILESO=C(/N=N/c1ccc(NOC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Br
InChIInChI=1S/C20H12BrN5O7/c21-17-4-2-1-3-15(17)19(27)23-22-12-5-7-13(8-6-12)24-33-20(28)16-10-9-14(25(29)30)11-18(16)26(31)32/h1-11,24H/b23-22+
InChIKeyGYXRLSMSNIBUMW-GHVJWSGMSA-N
XLogP5.37
TPSA166.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.25
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate with MolForge

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Related Compounds

[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249
[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate
CID 6178075
[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
CID 5230644
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
amino 2,4-dinitrobenzoate
CID 171789666
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
chloryl 2,4-dinitrobenzoate
CID 141207140
[4-(benzoyldiazenyl)anilino] 3-methoxybenzoate
CID 5121044
(4-nitrophenyl) 2-bromobenzoate
CID 532492
1-(2-bromophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625570
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
CID 2841936

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate?
The IUPAC name of [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate (CID 4659116) is [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate.
What is the SMILES notation for [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate?
The canonical SMILES for [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate is O=C(/N=N/c1ccc(NOC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Br.
What is the InChIKey of [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate?
The InChIKey is GYXRLSMSNIBUMW-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H12BrN5O7/c21-17-4-2-1-3-15(17)19(27)23-22-12-5-7-13(8-6-12)24-33-20(28)16-10-9-14(25(29)30)11-18(16)26(31)32/h1-11,24H/b23-22+.
What are the key properties of [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate?
[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate has a molecular weight of 514.25 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate is sourced from PubChem (CID 4659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).