1,1,1-trinitrooxybutan-2-yl nitrate

C4H6N4O12 — CID 137346146

IUPAC1,1,1-trinitrooxybutan-2-yl nitrate
SMILESCCC(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H6N4O12/c1-2-3(17-5(9)10)4(18-6(11)12,19-7(13)14)20-8(15)16/h3H,2H2,1H3
InChIKeyHBOJAGHWKJWLPA-UHFFFAOYSA-N
MW302.11 g/mol
LogP-0.75
Rot. Bonds10

About 1,1,1-trinitrooxybutan-2-yl nitrate

1,1,1-trinitrooxybutan-2-yl nitrate (PubChem CID 137346146) has the molecular formula C4H6N4O12 and a molecular weight of 302.11 g/mol. Its IUPAC name is 1,1,1-trinitrooxybutan-2-yl nitrate.

Molecular Properties

Compound Name1,1,1-trinitrooxybutan-2-yl nitrate
PubChem CID137346146
Molecular FormulaC4H6N4O12
Molecular Weight302.11 g/mol
Exact Mass302.00
IUPAC Name1,1,1-trinitrooxybutan-2-yl nitrate
SMILESCCC(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H6N4O12/c1-2-3(17-5(9)10)4(18-6(11)12,19-7(13)14)20-8(15)16/h3H,2H2,1H3
InChIKeyHBOJAGHWKJWLPA-UHFFFAOYSA-N
XLogP-0.75
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.11
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

Erythrityl Tetranitrate
CID 5284553
Tetranitrin
CID 23723
1-nitrooxybutan-2-yl Nitrate
CID 89393
Butane-1,2,3-triyl trinitrate
CID 55196
CID 90793896
CID 90793896
[(2S)-1-nitrooxybutan-2-yl] nitrate
CID 90974046
[(2R,3R)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 92328086
1,1,1-Trinitrooxypentan-2-yl nitrate
CID 140972392
(3-Methyl-1,1,1-trinitrooxybutan-2-yl) nitrate
CID 141126724
Methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate
CID 157384965
Methyl nitrate;1-nitrooxypropan-2-yl nitrate
CID 157940005
1-Nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate
CID 160304597

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trinitrooxybutan-2-yl nitrate?
The IUPAC name of 1,1,1-trinitrooxybutan-2-yl nitrate (CID 137346146) is 1,1,1-trinitrooxybutan-2-yl nitrate.
What is the SMILES notation for 1,1,1-trinitrooxybutan-2-yl nitrate?
The canonical SMILES for 1,1,1-trinitrooxybutan-2-yl nitrate is CCC(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,1,1-trinitrooxybutan-2-yl nitrate?
The InChIKey is HBOJAGHWKJWLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O12/c1-2-3(17-5(9)10)4(18-6(11)12,19-7(13)14)20-8(15)16/h3H,2H2,1H3.
What are the key properties of 1,1,1-trinitrooxybutan-2-yl nitrate?
1,1,1-trinitrooxybutan-2-yl nitrate has a molecular weight of 302.11 g/mol, XLogP of -0.75, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trinitrooxybutan-2-yl nitrate is sourced from PubChem (CID 137346146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).