1-nitrobutan-2-yl nitrate

C4H8N2O5 — CID 18714867

IUPAC1-nitrobutan-2-yl nitrate
SMILESCCC(C[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H8N2O5/c1-2-4(3-5(7)8)11-6(9)10/h4H,2-3H2,1H3
InChIKeyUSRGRJYPWVIMGB-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.25
Rot. Bonds5

About 1-nitrobutan-2-yl nitrate

1-nitrobutan-2-yl nitrate (PubChem CID 18714867) has the molecular formula C4H8N2O5 and a molecular weight of 164.12 g/mol. Its IUPAC name is 1-nitrobutan-2-yl nitrate.

Molecular Properties

Compound Name1-nitrobutan-2-yl nitrate
PubChem CID18714867
Molecular FormulaC4H8N2O5
Molecular Weight164.12 g/mol
Exact Mass164.04
IUPAC Name1-nitrobutan-2-yl nitrate
SMILESCCC(C[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H8N2O5/c1-2-4(3-5(7)8)11-6(9)10/h4H,2-3H2,1H3
InChIKeyUSRGRJYPWVIMGB-UHFFFAOYSA-N
XLogP0.25
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(3S)-7-hydroxyheptan-3-yl] nitrate
CID 59370631
5-nitrooxyheptanoic acid
CID 76703184
methane;pentan-3-yl nitrate;propyl nitrate
CID 158381484
1-nitro-2-prop-2-enoxybutane
CID 15691478
5,5,7-trimethyloctan-3-yl nitrate
CID 58209365
1-(3-methylbutoxy)butan-2-yl nitrate
CID 58209334
1-chloropropyl nitrate
CID 18927537
undecan-6-yl nitrate
CID 91750842
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
azane;1,3-dihydroxypropan-2-yl nitrate
CID 139485194
nitro 2-(nitromethyl)butanoate
CID 91482682
1,3-dihydroxypropan-2-yl nitrate;nitric acid
CID 174772297

Frequently Asked Questions

What is the IUPAC name of 1-nitrobutan-2-yl nitrate?
The IUPAC name of 1-nitrobutan-2-yl nitrate (CID 18714867) is 1-nitrobutan-2-yl nitrate.
What is the SMILES notation for 1-nitrobutan-2-yl nitrate?
The canonical SMILES for 1-nitrobutan-2-yl nitrate is CCC(C[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1-nitrobutan-2-yl nitrate?
The InChIKey is USRGRJYPWVIMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O5/c1-2-4(3-5(7)8)11-6(9)10/h4H,2-3H2,1H3.
What are the key properties of 1-nitrobutan-2-yl nitrate?
1-nitrobutan-2-yl nitrate has a molecular weight of 164.12 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrobutan-2-yl nitrate is sourced from PubChem (CID 18714867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).