4-methoxy-2-nitrocyclohexa-2,5-dien-1-one

C7H7NO4 — CID 100936302

IUPAC4-methoxy-2-nitrocyclohexa-2,5-dien-1-one
SMILESCOC1C=CC(=O)C([N+](=O)[O-])=C1
InChIInChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-5H,1H3
InChIKeySAPQMAMNKRWJPR-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.30
Rot. Bonds2

About 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one

4-methoxy-2-nitrocyclohexa-2,5-dien-1-one (PubChem CID 100936302) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methoxy-2-nitrocyclohexa-2,5-dien-1-one
PubChem CID100936302
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name4-methoxy-2-nitrocyclohexa-2,5-dien-1-one
SMILESCOC1C=CC(=O)C([N+](=O)[O-])=C1
InChIInChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-5H,1H3
InChIKeySAPQMAMNKRWJPR-UHFFFAOYSA-N
XLogP0.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.30
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-methoxy-2-nitrocyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one (CID 100936302) is 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one is COC1C=CC(=O)C([N+](=O)[O-])=C1.
What is the InChIKey of 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one?
The InChIKey is SAPQMAMNKRWJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-5H,1H3.
What are the key properties of 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one?
4-methoxy-2-nitrocyclohexa-2,5-dien-1-one has a molecular weight of 169.14 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitrocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 100936302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).