3-nitro-5-nitrosobenzoic acid

C7H4N2O5 — CID 57413413

IUPAC3-nitro-5-nitrosobenzoic acid
SMILESO=Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O5/c10-7(11)4-1-5(8-12)3-6(2-4)9(13)14/h1-3H,(H,10,11)
InChIKeyIONPQBLWVODYST-UHFFFAOYSA-N
MW196.12 g/mol
LogP1.69
Rot. Bonds3

About 3-nitro-5-nitrosobenzoic acid

3-nitro-5-nitrosobenzoic acid (PubChem CID 57413413) has the molecular formula C7H4N2O5 and a molecular weight of 196.12 g/mol. Its IUPAC name is 3-nitro-5-nitrosobenzoic acid.

Molecular Properties

Compound Name3-nitro-5-nitrosobenzoic acid
PubChem CID57413413
Molecular FormulaC7H4N2O5
Molecular Weight196.12 g/mol
Exact Mass196.01
IUPAC Name3-nitro-5-nitrosobenzoic acid
SMILESO=Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O5/c10-7(11)4-1-5(8-12)3-6(2-4)9(13)14/h1-3H,(H,10,11)
InChIKeyIONPQBLWVODYST-UHFFFAOYSA-N
XLogP1.69
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;3,5-dinitrobenzoic acid;hydride
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(3-carboxy-5-nitrophenyl)-trifluoroboranuide
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3-acetyl-5-nitrosobenzoic acid
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3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
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3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol
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CID 70615376
CID 70615376
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-nitrosobenzoic acid?
The IUPAC name of 3-nitro-5-nitrosobenzoic acid (CID 57413413) is 3-nitro-5-nitrosobenzoic acid.
What is the SMILES notation for 3-nitro-5-nitrosobenzoic acid?
The canonical SMILES for 3-nitro-5-nitrosobenzoic acid is O=Nc1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-nitrosobenzoic acid?
The InChIKey is IONPQBLWVODYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O5/c10-7(11)4-1-5(8-12)3-6(2-4)9(13)14/h1-3H,(H,10,11).
What are the key properties of 3-nitro-5-nitrosobenzoic acid?
3-nitro-5-nitrosobenzoic acid has a molecular weight of 196.12 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-nitrosobenzoic acid is sourced from PubChem (CID 57413413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).