3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid

C17H10N4O7 — CID 71357558

IUPAC3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1O/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H10N4O7/c22-17(23)13-7-10-3-1-2-4-11(10)8-16(13)28-19-18-14-6-5-12(20(24)25)9-15(14)21(26)27/h1-9H,(H,22,23)/b19-18+
InChIKeyGWZNPSXRPFKQAJ-VHEBQXMUSA-N
MW382.29 g/mol
LogP4.43
Rot. Bonds6

About 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid

3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid (PubChem CID 71357558) has the molecular formula C17H10N4O7 and a molecular weight of 382.29 g/mol. Its IUPAC name is 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid
PubChem CID71357558
Molecular FormulaC17H10N4O7
Molecular Weight382.29 g/mol
Exact Mass382.05
IUPAC Name3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1O/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H10N4O7/c22-17(23)13-7-10-3-1-2-4-11(10)8-16(13)28-19-18-14-6-5-12(20(24)25)9-15(14)21(26)27/h1-9H,(H,22,23)/b19-18+
InChIKeyGWZNPSXRPFKQAJ-VHEBQXMUSA-N
XLogP4.43
TPSA157.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135404772
methyl 3-[(2,4-dinitrophenyl)diazenyl]-3-phenylpropanoate
CID 90476065
10-[(2,4-dinitrophenyl)diazenyl]anthracen-9-ol
CID 136691071
2,3-dimethylbuta-1,3-dienyl-(2,4-dinitrophenyl)diazene
CID 131880074
2-(2,4-dinitrophenyl)iminopropanoic acid
CID 71372052
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2,4-dinitro-N-(2-phenoxyphenyl)benzamide
CID 4693634
2-(naphthalen-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 679720
methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
CID 91435409
4-[(2,4-dinitrophenyl)diazenyl]naphthalene-1,8-diol
CID 3094136
3-nitro-2-phenyldiazenyloxybenzoic acid
CID 68720554

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid (CID 71357558) is 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2cc1O/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid?
The InChIKey is GWZNPSXRPFKQAJ-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H10N4O7/c22-17(23)13-7-10-3-1-2-4-11(10)8-16(13)28-19-18-14-6-5-12(20(24)25)9-15(14)21(26)27/h1-9H,(H,22,23)/b19-18+.
What are the key properties of 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid?
3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid has a molecular weight of 382.29 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dinitrophenyl)diazenyl]oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 71357558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).