2-(2-nitrocyclohex-2-en-1-yl)oxyoxane

C11H17NO4 — CID 559180

IUPAC2-(2-nitrocyclohex-2-en-1-yl)oxyoxane
SMILESO=[N+]([O-])C1=CCCCC1OC1CCCCO1
InChIInChI=1S/C11H17NO4/c13-12(14)9-5-1-2-6-10(9)16-11-7-3-4-8-15-11/h5,10-11H,1-4,6-8H2
InChIKeySOMGKYDDQIKDRD-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.24
Rot. Bonds3

About 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane

2-(2-nitrocyclohex-2-en-1-yl)oxyoxane (PubChem CID 559180) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane.

Molecular Properties

Compound Name2-(2-nitrocyclohex-2-en-1-yl)oxyoxane
PubChem CID559180
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-(2-nitrocyclohex-2-en-1-yl)oxyoxane
SMILESO=[N+]([O-])C1=CCCCC1OC1CCCCO1
InChIInChI=1S/C11H17NO4/c13-12(14)9-5-1-2-6-10(9)16-11-7-3-4-8-15-11/h5,10-11H,1-4,6-8H2
InChIKeySOMGKYDDQIKDRD-UHFFFAOYSA-N
XLogP2.24
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.24
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 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane 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-(Methoxymethoxy)-1-nitrocyclohexene
CID 542393
Cyclohexene, 6-(methoxymethoxy)-1-nitro-, (R)-
CID 14762171
(2R,4S,6S)-2-methyl-6-(2-nitrocyclohex-2-en-1-yl)oxyoxan-4-ol
CID 142877745

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane?
The IUPAC name of 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane (CID 559180) is 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane.
What is the SMILES notation for 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane?
The canonical SMILES for 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane is O=[N+]([O-])C1=CCCCC1OC1CCCCO1.
What is the InChIKey of 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane?
The InChIKey is SOMGKYDDQIKDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c13-12(14)9-5-1-2-6-10(9)16-11-7-3-4-8-15-11/h5,10-11H,1-4,6-8H2.
What are the key properties of 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane?
2-(2-nitrocyclohex-2-en-1-yl)oxyoxane has a molecular weight of 227.26 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrocyclohex-2-en-1-yl)oxyoxane is sourced from PubChem (CID 559180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).