2,5-dimethoxy-5-nitrocyclohexa-1,3-diene

C8H11NO4 — CID 154632497

IUPAC2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
SMILESCOC1=CCC(OC)([N+](=O)[O-])C=C1
InChIInChI=1S/C8H11NO4/c1-12-7-3-5-8(13-2,6-4-7)9(10)11/h3-5H,6H2,1-2H3
InChIKeyGQBFIAKCZYAEOA-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.10
Rot. Bonds3

About 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene

2,5-dimethoxy-5-nitrocyclohexa-1,3-diene (PubChem CID 154632497) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
PubChem CID154632497
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
SMILESCOC1=CCC(OC)([N+](=O)[O-])C=C1
InChIInChI=1S/C8H11NO4/c1-12-7-3-5-8(13-2,6-4-7)9(10)11/h3-5H,6H2,1-2H3
InChIKeyGQBFIAKCZYAEOA-UHFFFAOYSA-N
XLogP1.10
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.10
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 2,5-dimethoxy-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

Related Compounds

6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde
CID 163184751
ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 67121015
2-methoxy-5-(methoxymethyl)-5-methylcyclohexa-1,3-diene
CID 118295543
5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene
CID 143511579
N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide
CID 142470044
5-iodo-2-methoxy-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 141347739
(4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate
CID 88635638
(1,4-dimethoxycyclohexa-2,4-dien-1-yl) 5-hydroxypentanoate
CID 69127872
2-chloro-5,5-dinitrocyclohexa-1,3-diene
CID 174871216
1-[(1R)-1,4-dimethoxycyclohexa-2,4-dien-1-yl]-4,5-dimethoxy-2-(methoxymethyl)benzene
CID 101495739
2-methoxy-6,6-bis(methylsulfonyl)-5-nitrocyclohexa-1,3-diene
CID 88507934
6-[1-(2-methoxyethoxy)ethoxy]-2,6-dinitrocyclohexa-1,3-diene
CID 88671076

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene (CID 154632497) is 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene is COC1=CCC(OC)([N+](=O)[O-])C=C1.
What is the InChIKey of 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene?
The InChIKey is GQBFIAKCZYAEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-12-7-3-5-8(13-2,6-4-7)9(10)11/h3-5H,6H2,1-2H3.
What are the key properties of 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene?
2,5-dimethoxy-5-nitrocyclohexa-1,3-diene has a molecular weight of 185.18 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 154632497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).