benzoyl(nitro)azanide

C7H5N2O3- — CID 12719460

IUPACbenzoyl(nitro)azanide
SMILESO=C([N-][N+](=O)[O-])c1ccccc1
InChIInChI=1S/C7H6N2O3/c10-7(8-9(11)12)6-4-2-1-3-5-6/h1-5H,(H,8,10)/p-1
InChIKeyPCDOBTHDMDMWGS-UHFFFAOYSA-M
MW165.13 g/mol
LogP1.39
Rot. Bonds2

About benzoyl(nitro)azanide

benzoyl(nitro)azanide (PubChem CID 12719460) has the molecular formula C7H5N2O3- and a molecular weight of 165.13 g/mol. Its IUPAC name is benzoyl(nitro)azanide.

Molecular Properties

Compound Namebenzoyl(nitro)azanide
PubChem CID12719460
Molecular FormulaC7H5N2O3-
Molecular Weight165.13 g/mol
Exact Mass165.03
IUPAC Namebenzoyl(nitro)azanide
SMILESO=C([N-][N+](=O)[O-])c1ccccc1
InChIInChI=1S/C7H6N2O3/c10-7(8-9(11)12)6-4-2-1-3-5-6/h1-5H,(H,8,10)/p-1
InChIKeyPCDOBTHDMDMWGS-UHFFFAOYSA-M
XLogP1.39
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.13
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzoyl(nitro)azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;benzoic acid;nitrate
CID 157126281
nitromethane;1-phenylethanone
CID 91277497
cadmium(2+) benzoate
CID 22051861
barium(2+) benzoate
CID 22608800
cobalt(2+);diphenylmethanone
CID 19033779
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
sodium;hydride;nitro benzoate
CID 174940783
2-[nitro(phenyl)methylidene]propanedioic acid
CID 154443688
nitro 2-oxo-2-phenylacetate
CID 68906140
1-nitro-2-phenylethene-1,2-diol
CID 139815015
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
N-benzyl-3-nitro(11C)benzamide
CID 71606846

Frequently Asked Questions

What is the IUPAC name of benzoyl(nitro)azanide?
The IUPAC name of benzoyl(nitro)azanide (CID 12719460) is benzoyl(nitro)azanide.
What is the SMILES notation for benzoyl(nitro)azanide?
The canonical SMILES for benzoyl(nitro)azanide is O=C([N-][N+](=O)[O-])c1ccccc1.
What is the InChIKey of benzoyl(nitro)azanide?
The InChIKey is PCDOBTHDMDMWGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O3/c10-7(8-9(11)12)6-4-2-1-3-5-6/h1-5H,(H,8,10)/p-1.
What are the key properties of benzoyl(nitro)azanide?
benzoyl(nitro)azanide has a molecular weight of 165.13 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl(nitro)azanide is sourced from PubChem (CID 12719460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).