(3-methyl-1-nitrooxyhexan-3-yl) nitrate

C7H14N2O6 — CID 122197527

IUPAC(3-methyl-1-nitrooxyhexan-3-yl) nitrate
SMILESCCCC(C)(CCO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C7H14N2O6/c1-3-4-7(2,15-9(12)13)5-6-14-8(10)11/h3-6H2,1-2H3
InChIKeySNMKANWYFGWYCK-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.35
Rot. Bonds8

About (3-methyl-1-nitrooxyhexan-3-yl) nitrate

(3-methyl-1-nitrooxyhexan-3-yl) nitrate (PubChem CID 122197527) has the molecular formula C7H14N2O6 and a molecular weight of 222.20 g/mol. Its IUPAC name is (3-methyl-1-nitrooxyhexan-3-yl) nitrate.

Molecular Properties

Compound Name(3-methyl-1-nitrooxyhexan-3-yl) nitrate
PubChem CID122197527
Molecular FormulaC7H14N2O6
Molecular Weight222.20 g/mol
Exact Mass222.09
IUPAC Name(3-methyl-1-nitrooxyhexan-3-yl) nitrate
SMILESCCCC(C)(CCO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C7H14N2O6/c1-3-4-7(2,15-9(12)13)5-6-14-8(10)11/h3-6H2,1-2H3
InChIKeySNMKANWYFGWYCK-UHFFFAOYSA-N
XLogP1.35
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutan-2-yl nitrate;pentyl nitrate
CID 174452013
3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate
CID 166762613
1,1,4-trinitrooxybutyl nitrate
CID 18541946
6,6-dimethylheptyl nitrate
CID 58979754
3,3,4,4,5,5,5-heptafluoropentyl nitrate
CID 154190196
phosphane;tetradecyl nitrate
CID 174825024
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
(6,6-dimethyl-3-oxoheptyl) nitrate
CID 58782341
[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
CID 90323338
copper;ethyl nitrate
CID 146280081
1-nitrobutane-1,1-diol
CID 175028969
(2-methyl-2-nitrooctadecyl) nitrate
CID 54384772

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-nitrooxyhexan-3-yl) nitrate?
The IUPAC name of (3-methyl-1-nitrooxyhexan-3-yl) nitrate (CID 122197527) is (3-methyl-1-nitrooxyhexan-3-yl) nitrate.
What is the SMILES notation for (3-methyl-1-nitrooxyhexan-3-yl) nitrate?
The canonical SMILES for (3-methyl-1-nitrooxyhexan-3-yl) nitrate is CCCC(C)(CCO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of (3-methyl-1-nitrooxyhexan-3-yl) nitrate?
The InChIKey is SNMKANWYFGWYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6/c1-3-4-7(2,15-9(12)13)5-6-14-8(10)11/h3-6H2,1-2H3.
What are the key properties of (3-methyl-1-nitrooxyhexan-3-yl) nitrate?
(3-methyl-1-nitrooxyhexan-3-yl) nitrate has a molecular weight of 222.20 g/mol, XLogP of 1.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-nitrooxyhexan-3-yl) nitrate is sourced from PubChem (CID 122197527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).