butane-1,2-diol;bis(nitric acid)

C4H12N2O8 — CID 86200178

IUPACbutane-1,2-diol;bis(nitric acid)
SMILESCCC(O)CO.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C4H10O2.2HNO3/c1-2-4(6)3-5;2*2-1(3)4/h4-6H,2-3H2,1H3;2*(H,2,3,4)
InChIKeyYYFFWCHQBFTWCW-UHFFFAOYSA-N
MW216.15 g/mol
LogP-0.95
Rot. Bonds2

About butane-1,2-diol;bis(nitric acid)

butane-1,2-diol;bis(nitric acid) (PubChem CID 86200178) has the molecular formula C4H12N2O8 and a molecular weight of 216.15 g/mol. Its IUPAC name is butane-1,2-diol;bis(nitric acid).

Molecular Properties

Compound Namebutane-1,2-diol;bis(nitric acid)
PubChem CID86200178
Molecular FormulaC4H12N2O8
Molecular Weight216.15 g/mol
Exact Mass216.06
IUPAC Namebutane-1,2-diol;bis(nitric acid)
SMILESCCC(O)CO.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C4H10O2.2HNO3/c1-2-4(6)3-5;2*2-1(3)4/h4-6H,2-3H2,1H3;2*(H,2,3,4)
InChIKeyYYFFWCHQBFTWCW-UHFFFAOYSA-N
XLogP-0.95
TPSA167.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
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

ethene;tris(nitric acid);propane-1,2,3-triol
CID 173206500
butane-1,2-diol;methane
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CID 141185193
butane-1,2-diol;propane-1,1-diol
CID 87697932
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CID 71357816
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CID 87128154
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CID 158412732
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CID 161003332
(2S)-2-bromopropan-1-ol;nitric acid
CID 71377270
2-nitrobutan-1-ol
CID 11864
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CID 159870281
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Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;bis(nitric acid)?
The IUPAC name of butane-1,2-diol;bis(nitric acid) (CID 86200178) is butane-1,2-diol;bis(nitric acid).
What is the SMILES notation for butane-1,2-diol;bis(nitric acid)?
The canonical SMILES for butane-1,2-diol;bis(nitric acid) is CCC(O)CO.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of butane-1,2-diol;bis(nitric acid)?
The InChIKey is YYFFWCHQBFTWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2HNO3/c1-2-4(6)3-5;2*2-1(3)4/h4-6H,2-3H2,1H3;2*(H,2,3,4).
What are the key properties of butane-1,2-diol;bis(nitric acid)?
butane-1,2-diol;bis(nitric acid) has a molecular weight of 216.15 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;bis(nitric acid) is sourced from PubChem (CID 86200178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).