5-nitrobenzene-1,3-dicarboxylic acid

C8H5NO6 — CID 12069

IUPAC5-nitrobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChIKeyNBDAHKQJXVLAID-UHFFFAOYSA-N
MW211.13 g/mol
LogP0.99
Rot. Bonds3

About 5-nitrobenzene-1,3-dicarboxylic acid

5-nitrobenzene-1,3-dicarboxylic acid (PubChem CID 12069) has the molecular formula C8H5NO6 and a molecular weight of 211.13 g/mol. Its IUPAC name is 5-nitrobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-nitrobenzene-1,3-dicarboxylic acid
PubChem CID12069
Molecular FormulaC8H5NO6
Molecular Weight211.13 g/mol
Exact Mass211.01
IUPAC Name5-nitrobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChIKeyNBDAHKQJXVLAID-UHFFFAOYSA-N
XLogP0.99
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.13
LogP ≤ 50.99
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-Nitrobenzoic Acid
CID 6108
3-Nitrobenzoic acid
CID 8497
4-Methyl-3-nitrobenzoic acid
CID 7319
Nitrothal-isopropyl
CID 43704
2-Nitrobenzoic acid
CID 11087
3,5-Dinitrobenzoic acid
CID 7433
3,4-Dinitrobenzoic acid
CID 10709
2-Methyl-3-nitrobenzoic acid
CID 16096
3-Methyl-4-nitrobenzoic acid
CID 18370
3-Nitrophthalic acid
CID 69043
1,2-Benzenedicarboxylic acid, 4-nitro-
CID 69121
2-Amino-5-nitrobenzoic acid
CID 12032

Frequently Asked Questions

What is the IUPAC name of 5-nitrobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-nitrobenzene-1,3-dicarboxylic acid (CID 12069) is 5-nitrobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-nitrobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-nitrobenzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitrobenzene-1,3-dicarboxylic acid?
The InChIKey is NBDAHKQJXVLAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13).
What are the key properties of 5-nitrobenzene-1,3-dicarboxylic acid?
5-nitrobenzene-1,3-dicarboxylic acid has a molecular weight of 211.13 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 12069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).