3-(2-methyl-1-nitroprop-1-enoxy)oxane

C9H15NO4 — CID 67237247

IUPAC3-(2-methyl-1-nitroprop-1-enoxy)oxane
SMILESCC(C)=C(OC1CCCOC1)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-7(2)9(10(11)12)14-8-4-3-5-13-6-8/h8H,3-6H2,1-2H3
InChIKeyCINSAKGWQHEEKQ-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.71
Rot. Bonds3

About 3-(2-methyl-1-nitroprop-1-enoxy)oxane

3-(2-methyl-1-nitroprop-1-enoxy)oxane (PubChem CID 67237247) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(2-methyl-1-nitroprop-1-enoxy)oxane.

Molecular Properties

Compound Name3-(2-methyl-1-nitroprop-1-enoxy)oxane
PubChem CID67237247
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-(2-methyl-1-nitroprop-1-enoxy)oxane
SMILESCC(C)=C(OC1CCCOC1)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-7(2)9(10(11)12)14-8-4-3-5-13-6-8/h8H,3-6H2,1-2H3
InChIKeyCINSAKGWQHEEKQ-UHFFFAOYSA-N
XLogP1.71
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-oxocan-3-yl] acetate
CID 92981900
trimethyl(oxan-3-yloxy)silane
CID 90884911
3-(3-methyl-2-nitrobut-1-enyl)oxane
CID 115347625
[(3R)-oxolan-3-yl] 3-methylbut-2-enoate
CID 130831266
3-nitro-2-(oxan-3-yloxy)pyridine
CID 67395287
[(3R)-oxolan-3-yl] hydrogen carbonate
CID 67122885
3-(2-bromo-5-nitrophenoxy)oxane
CID 107138050
(2-deuteriooxan-3-yl) 2,2-dimethylpropanoate
CID 15372485
(3R)-3-[(3S)-oxan-3-yl]oxane
CID 122223544
[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate
CID 11470107
[(3S)-oxolan-3-yl] N-(4-nitrophenyl)carbamate
CID 20775674
[(3R)-oxolan-3-yl] 2-amino-2-methylpropanoate
CID 171836010

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-nitroprop-1-enoxy)oxane?
The IUPAC name of 3-(2-methyl-1-nitroprop-1-enoxy)oxane (CID 67237247) is 3-(2-methyl-1-nitroprop-1-enoxy)oxane.
What is the SMILES notation for 3-(2-methyl-1-nitroprop-1-enoxy)oxane?
The canonical SMILES for 3-(2-methyl-1-nitroprop-1-enoxy)oxane is CC(C)=C(OC1CCCOC1)[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-1-nitroprop-1-enoxy)oxane?
The InChIKey is CINSAKGWQHEEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-7(2)9(10(11)12)14-8-4-3-5-13-6-8/h8H,3-6H2,1-2H3.
What are the key properties of 3-(2-methyl-1-nitroprop-1-enoxy)oxane?
3-(2-methyl-1-nitroprop-1-enoxy)oxane has a molecular weight of 201.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-nitroprop-1-enoxy)oxane is sourced from PubChem (CID 67237247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).