4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid

C7H8N2O4 — CID 133064019

IUPAC4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CCC(C(=O)O)([N+](=O)[O-])C=C1
InChIInChI=1S/C7H8N2O4/c8-5-1-3-7(4-2-5,6(10)11)9(12)13/h1-3H,4,8H2,(H,10,11)
InChIKeySEXRQJLCVWGQHG-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.11
Rot. Bonds2

About 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid

4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 133064019) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID133064019
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CCC(C(=O)O)([N+](=O)[O-])C=C1
InChIInChI=1S/C7H8N2O4/c8-5-1-3-7(4-2-5,6(10)11)9(12)13/h1-3H,4,8H2,(H,10,11)
InChIKeySEXRQJLCVWGQHG-UHFFFAOYSA-N
XLogP-0.11
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.11
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 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid (CID 133064019) is 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid is NC1=CCC(C(=O)O)([N+](=O)[O-])C=C1.
What is the InChIKey of 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SEXRQJLCVWGQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c8-5-1-3-7(4-2-5,6(10)11)9(12)13/h1-3H,4,8H2,(H,10,11).
What are the key properties of 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid?
4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 133064019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).