1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid

C8H7NO6 — CID 18429280

IUPAC1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)([N+](=O)[O-])C1
InChIInChI=1S/C8H7NO6/c10-6(11)5-2-1-3-8(4-5,7(12)13)9(14)15/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyKSPPWGQIGVSIRK-UHFFFAOYSA-N
MW213.14 g/mol
LogP0.06
Rot. Bonds3

About 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid

1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 18429280) has the molecular formula C8H7NO6 and a molecular weight of 213.14 g/mol. Its IUPAC name is 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID18429280
Molecular FormulaC8H7NO6
Molecular Weight213.14 g/mol
Exact Mass213.03
IUPAC Name1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)([N+](=O)[O-])C1
InChIInChI=1S/C8H7NO6/c10-6(11)5-2-1-3-8(4-5,7(12)13)9(14)15/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyKSPPWGQIGVSIRK-UHFFFAOYSA-N
XLogP0.06
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 18429280) is 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid is O=C(O)C1=CC=CC(C(=O)O)([N+](=O)[O-])C1.
What is the InChIKey of 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is KSPPWGQIGVSIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6/c10-6(11)5-2-1-3-8(4-5,7(12)13)9(14)15/h1-3H,4H2,(H,10,11)(H,12,13).
What are the key properties of 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 213.14 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 18429280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).