6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene

C9H13NO4 — CID 141136620

IUPAC6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene
SMILESCCOC1C=CC=CC1(OC)[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-3-14-8-6-4-5-7-9(8,13-2)10(11)12/h4-8H,3H2,1-2H3
InChIKeyKPMHFCQXXRSHHJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.14
Rot. Bonds4

About 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene

6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene (PubChem CID 141136620) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene
PubChem CID141136620
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene
SMILESCCOC1C=CC=CC1(OC)[N+](=O)[O-]
InChIInChI=1S/C9H13NO4/c1-3-14-8-6-4-5-7-9(8,13-2)10(11)12/h4-8H,3H2,1-2H3
InChIKeyKPMHFCQXXRSHHJ-UHFFFAOYSA-N
XLogP1.14
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene 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 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene (CID 141136620) is 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene is CCOC1C=CC=CC1(OC)[N+](=O)[O-].
What is the InChIKey of 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene?
The InChIKey is KPMHFCQXXRSHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-14-8-6-4-5-7-9(8,13-2)10(11)12/h4-8H,3H2,1-2H3.
What are the key properties of 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene?
6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene has a molecular weight of 199.21 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-methoxy-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 141136620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).