1,3,4-trinitrooxybutan-2-yl nitrate

C4H6N4O12 — CID 23723

IUPAC1,3,4-trinitrooxybutan-2-yl nitrate
SMILESO=[N+]([O-])OCC(O[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2
InChIKeySNFOERUNNSHUGP-UHFFFAOYSA-N
MW302.11 g/mol
LogP-1.44
Rot. Bonds11

About 1,3,4-trinitrooxybutan-2-yl nitrate

1,3,4-trinitrooxybutan-2-yl nitrate (PubChem CID 23723) has the molecular formula C4H6N4O12 and a molecular weight of 302.11 g/mol. Its IUPAC name is 1,3,4-trinitrooxybutan-2-yl nitrate.

Molecular Properties

Compound Name1,3,4-trinitrooxybutan-2-yl nitrate
PubChem CID23723
Molecular FormulaC4H6N4O12
Molecular Weight302.11 g/mol
Exact Mass302.00
IUPAC Name1,3,4-trinitrooxybutan-2-yl nitrate
SMILESO=[N+]([O-])OCC(O[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2
InChIKeySNFOERUNNSHUGP-UHFFFAOYSA-N
XLogP-1.44
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.11
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Butane-1,2,3-triyl trinitrate
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Xylitol pentanitrate
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Butantetraol tetranitrate
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(s)-1,2,4-Butanetriol trinitrate
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Xylitol 1,2,3,4,5-pentanitrate
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1,3-Dinitrooxypropan-2-yl nitrate;nitric acid
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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trinitrooxybutan-2-yl nitrate?
The IUPAC name of 1,3,4-trinitrooxybutan-2-yl nitrate (CID 23723) is 1,3,4-trinitrooxybutan-2-yl nitrate.
What is the SMILES notation for 1,3,4-trinitrooxybutan-2-yl nitrate?
The canonical SMILES for 1,3,4-trinitrooxybutan-2-yl nitrate is O=[N+]([O-])OCC(O[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,3,4-trinitrooxybutan-2-yl nitrate?
The InChIKey is SNFOERUNNSHUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2.
What are the key properties of 1,3,4-trinitrooxybutan-2-yl nitrate?
1,3,4-trinitrooxybutan-2-yl nitrate has a molecular weight of 302.11 g/mol, XLogP of -1.44, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trinitrooxybutan-2-yl nitrate is sourced from PubChem (CID 23723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).