4-(nitromethyldiazenyl)benzoic acid

C8H7N3O4 — CID 45089844

IUPAC4-(nitromethyldiazenyl)benzoic acid
SMILESO=C(O)c1ccc(/N=N/C[N+](=O)[O-])cc1
InChIInChI=1S/C8H7N3O4/c12-8(13)6-1-3-7(4-2-6)10-9-5-11(14)15/h1-4H,5H2,(H,12,13)/b10-9+
InChIKeyDDNOADCZXQNZJP-MDZDMXLPSA-N
MW209.16 g/mol
LogP1.70
Rot. Bonds4

About 4-(nitromethyldiazenyl)benzoic acid

4-(nitromethyldiazenyl)benzoic acid (PubChem CID 45089844) has the molecular formula C8H7N3O4 and a molecular weight of 209.16 g/mol. Its IUPAC name is 4-(nitromethyldiazenyl)benzoic acid.

Molecular Properties

Compound Name4-(nitromethyldiazenyl)benzoic acid
PubChem CID45089844
Molecular FormulaC8H7N3O4
Molecular Weight209.16 g/mol
Exact Mass209.04
IUPAC Name4-(nitromethyldiazenyl)benzoic acid
SMILESO=C(O)c1ccc(/N=N/C[N+](=O)[O-])cc1
InChIInChI=1S/C8H7N3O4/c12-8(13)6-1-3-7(4-2-6)10-9-5-11(14)15/h1-4H,5H2,(H,12,13)/b10-9+
InChIKeyDDNOADCZXQNZJP-MDZDMXLPSA-N
XLogP1.70
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenyldiazenylbenzoic acid
CID 15276
4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946
4-(trifluoromethyldiazenyl)benzoic acid
CID 21236546
terephthalic acid
CID 160582437
4-[(4-propan-2-ylphenyl)methyldiazenyl]benzoic acid
CID 91897533
sodium;benzoic acid;nitrate
CID 157126281
cesium;hydride;4-nitrobenzoic acid
CID 174438488
(Z)-(4-carboxyphenyl)-nitroimino-oxidoazanium
CID 173344465
4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 135475559
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309

Frequently Asked Questions

What is the IUPAC name of 4-(nitromethyldiazenyl)benzoic acid?
The IUPAC name of 4-(nitromethyldiazenyl)benzoic acid (CID 45089844) is 4-(nitromethyldiazenyl)benzoic acid.
What is the SMILES notation for 4-(nitromethyldiazenyl)benzoic acid?
The canonical SMILES for 4-(nitromethyldiazenyl)benzoic acid is O=C(O)c1ccc(/N=N/C[N+](=O)[O-])cc1.
What is the InChIKey of 4-(nitromethyldiazenyl)benzoic acid?
The InChIKey is DDNOADCZXQNZJP-MDZDMXLPSA-N. The full InChI is InChI=1S/C8H7N3O4/c12-8(13)6-1-3-7(4-2-6)10-9-5-11(14)15/h1-4H,5H2,(H,12,13)/b10-9+.
What are the key properties of 4-(nitromethyldiazenyl)benzoic acid?
4-(nitromethyldiazenyl)benzoic acid has a molecular weight of 209.16 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(nitromethyldiazenyl)benzoic acid is sourced from PubChem (CID 45089844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).