2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane

C10H18N2O6 — CID 134985531

IUPAC2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane
SMILESCC(C)([N+](=O)[O-])C(C)(OC1CCCCO1)[N+](=O)[O-]
InChIInChI=1S/C10H18N2O6/c1-9(2,11(13)14)10(3,12(15)16)18-8-6-4-5-7-17-8/h8H,4-7H2,1-3H3
InChIKeyAKYBBQKJERHUHY-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.58
Rot. Bonds5

About 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane

2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane (PubChem CID 134985531) has the molecular formula C10H18N2O6 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane.

Molecular Properties

Compound Name2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane
PubChem CID134985531
Molecular FormulaC10H18N2O6
Molecular Weight262.26 g/mol
Exact Mass262.12
IUPAC Name2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane
SMILESCC(C)([N+](=O)[O-])C(C)(OC1CCCCO1)[N+](=O)[O-]
InChIInChI=1S/C10H18N2O6/c1-9(2,11(13)14)10(3,12(15)16)18-8-6-4-5-7-17-8/h8H,4-7H2,1-3H3
InChIKeyAKYBBQKJERHUHY-UHFFFAOYSA-N
XLogP1.58
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[2-(oxan-2-yloxy)propan-2-yloxy]oxane
CID 18680583
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
2-(2-nitroethoxy)oxane
CID 3748656
2-(3-nitropropoxy)oxane
CID 13425358
2-(3,5-dinitrophenoxy)oxane
CID 71368751
2,2,4-trimethyl-4-(oxan-2-yloxy)pentanoic acid
CID 167254183
2-methoxyoxepane
CID 24974084
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
3,6-dichloro-4-[2-(oxan-2-yloxy)propan-2-yl]pyridazine
CID 146402698
trans-(1R,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 124784404
cis-(1S,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 86316698

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane?
The IUPAC name of 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane (CID 134985531) is 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane.
What is the SMILES notation for 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane?
The canonical SMILES for 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane is CC(C)([N+](=O)[O-])C(C)(OC1CCCCO1)[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane?
The InChIKey is AKYBBQKJERHUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6/c1-9(2,11(13)14)10(3,12(15)16)18-8-6-4-5-7-17-8/h8H,4-7H2,1-3H3.
What are the key properties of 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane?
2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane has a molecular weight of 262.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,3-dinitrobutan-2-yl)oxyoxane is sourced from PubChem (CID 134985531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).