5-nitrobenzene-1,2,3,4-tetracarboxylic acid

C10H5NO10 — CID 21485314

IUPAC5-nitrobenzene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C10H5NO10/c12-7(13)2-1-3(11(20)21)5(9(16)17)6(10(18)19)4(2)8(14)15/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyYCVJBHQVCACANE-UHFFFAOYSA-N
MW299.15 g/mol
LogP0.39
Rot. Bonds5

About 5-nitrobenzene-1,2,3,4-tetracarboxylic acid

5-nitrobenzene-1,2,3,4-tetracarboxylic acid (PubChem CID 21485314) has the molecular formula C10H5NO10 and a molecular weight of 299.15 g/mol. Its IUPAC name is 5-nitrobenzene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name5-nitrobenzene-1,2,3,4-tetracarboxylic acid
PubChem CID21485314
Molecular FormulaC10H5NO10
Molecular Weight299.15 g/mol
Exact Mass298.99
IUPAC Name5-nitrobenzene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C10H5NO10/c12-7(13)2-1-3(11(20)21)5(9(16)17)6(10(18)19)4(2)8(14)15/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyYCVJBHQVCACANE-UHFFFAOYSA-N
XLogP0.39
TPSA192.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-nitrobenzene-1,2,3,4-tetracarboxylic acid 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

2,4,6-trinitrobenzoic acid
CID 8518
azane;2,4,6-trinitrobenzoic acid
CID 173315139
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
CID 70569621
CID 70569621
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
4-(ethylamino)-5-nitrophthalic acid
CID 4244645
3-methyl-5-nitrophthalic acid
CID 18429286
4-(2,4-dicarboxy-5-nitrobenzoyl)oxycarbonyl-6-nitrobenzene-1,3-dicarboxylic acid
CID 88777503
2-methyl-4,6-dinitrobenzoic acid
CID 53400679

Frequently Asked Questions

What is the IUPAC name of 5-nitrobenzene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 5-nitrobenzene-1,2,3,4-tetracarboxylic acid (CID 21485314) is 5-nitrobenzene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 5-nitrobenzene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 5-nitrobenzene-1,2,3,4-tetracarboxylic acid is O=C(O)c1cc([N+](=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 5-nitrobenzene-1,2,3,4-tetracarboxylic acid?
The InChIKey is YCVJBHQVCACANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NO10/c12-7(13)2-1-3(11(20)21)5(9(16)17)6(10(18)19)4(2)8(14)15/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 5-nitrobenzene-1,2,3,4-tetracarboxylic acid?
5-nitrobenzene-1,2,3,4-tetracarboxylic acid has a molecular weight of 299.15 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrobenzene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 21485314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).