4-nitrobenzoate;vanadium

C7H4NO4V- — CID 172712620

IUPAC4-nitrobenzoate;vanadium
SMILESO=C([O-])c1ccc([N+](=O)[O-])cc1.[V]
InChIInChI=1S/C7H5NO4.V/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H,9,10);/p-1
InChIKeyMMBBPTBTALVFKG-UHFFFAOYSA-M
MW217.06 g/mol
LogP-0.04
Rot. Bonds2

About 4-nitrobenzoate;vanadium

4-nitrobenzoate;vanadium (PubChem CID 172712620) has the molecular formula C7H4NO4V- and a molecular weight of 217.06 g/mol. Its IUPAC name is 4-nitrobenzoate;vanadium.

Molecular Properties

Compound Name4-nitrobenzoate;vanadium
PubChem CID172712620
Molecular FormulaC7H4NO4V-
Molecular Weight217.06 g/mol
Exact Mass216.96
IUPAC Name4-nitrobenzoate;vanadium
SMILESO=C([O-])c1ccc([N+](=O)[O-])cc1.[V]
InChIInChI=1S/C7H5NO4.V/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H,9,10);/p-1
InChIKeyMMBBPTBTALVFKG-UHFFFAOYSA-M
XLogP-0.04
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-nitrobenzoate;vanadium 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

4-(4-nitrobenzoyl)benzoate
CID 6943506
4-nitrobenzoate;pyridin-1-ium-4-amine
CID 155288919
2-(4-nitrobenzoyl)terephthalate
CID 4534019
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
cesium;hydride;4-nitrobenzoic acid
CID 174438488
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
3-(4-carboxylatophenyl)-5-nitrobenzoate
CID 86307666
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
terephthalate;vanadium(4+)
CID 157213578
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzoate;vanadium?
The IUPAC name of 4-nitrobenzoate;vanadium (CID 172712620) is 4-nitrobenzoate;vanadium.
What is the SMILES notation for 4-nitrobenzoate;vanadium?
The canonical SMILES for 4-nitrobenzoate;vanadium is O=C([O-])c1ccc([N+](=O)[O-])cc1.[V].
What is the InChIKey of 4-nitrobenzoate;vanadium?
The InChIKey is MMBBPTBTALVFKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO4.V/c9-7(10)5-1-3-6(4-2-5)8(11)12;/h1-4H,(H,9,10);/p-1.
What are the key properties of 4-nitrobenzoate;vanadium?
4-nitrobenzoate;vanadium has a molecular weight of 217.06 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzoate;vanadium is sourced from PubChem (CID 172712620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).