[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate

C5H12N2O7 — CID 165359880

IUPAC[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
SMILESC[C@H](C[C@@H](C)O[N+](=O)[O-])O[N+](=O)[O-].O
InChIInChI=1S/C5H10N2O6.H2O/c1-4(12-6(8)9)3-5(2)13-7(10)11;/h4-5H,3H2,1-2H3;1H2/t4-,5-;/m1./s1
InChIKeySTMSDNJTSOJEJU-TYSVMGFPSA-N
MW212.16 g/mol
LogP-0.25
Rot. Bonds6

About [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate

[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate (PubChem CID 165359880) has the molecular formula C5H12N2O7 and a molecular weight of 212.16 g/mol. Its IUPAC name is [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate.

Molecular Properties

Compound Name[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
PubChem CID165359880
Molecular FormulaC5H12N2O7
Molecular Weight212.16 g/mol
Exact Mass212.06
IUPAC Name[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
SMILESC[C@H](C[C@@H](C)O[N+](=O)[O-])O[N+](=O)[O-].O
InChIInChI=1S/C5H10N2O6.H2O/c1-4(12-6(8)9)3-5(2)13-7(10)11;/h4-5H,3H2,1-2H3;1H2/t4-,5-;/m1./s1
InChIKeySTMSDNJTSOJEJU-TYSVMGFPSA-N
XLogP-0.25
TPSA136.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.25
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

4-hydroxybutan-2-yl nitrate
CID 122699892
5-methoxyhexan-2-yl nitrate
CID 20669423
1-trimethylsilylpropan-2-yl nitrate
CID 142640310
5-methylheptan-2-yl nitrate
CID 139910400
1-(3-methylbutoxy)propan-2-yl nitrate
CID 59509516
3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
CID 59614851
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
(1,4-dibromo-3-methylbutan-2-yl) nitrate
CID 18714886
7-nitrooxy-3-oxooctanoic acid
CID 87498204
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
CID 59614875

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate?
The IUPAC name of [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate (CID 165359880) is [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate.
What is the SMILES notation for [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate?
The canonical SMILES for [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate is C[C@H](C[C@@H](C)O[N+](=O)[O-])O[N+](=O)[O-].O.
What is the InChIKey of [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate?
The InChIKey is STMSDNJTSOJEJU-TYSVMGFPSA-N. The full InChI is InChI=1S/C5H10N2O6.H2O/c1-4(12-6(8)9)3-5(2)13-7(10)11;/h4-5H,3H2,1-2H3;1H2/t4-,5-;/m1./s1.
What are the key properties of [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate?
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate has a molecular weight of 212.16 g/mol, XLogP of -0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate is sourced from PubChem (CID 165359880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).