2-nitrobutyl nitrate

C4H8N2O5 — CID 54181921

IUPAC2-nitrobutyl nitrate
SMILESCCC(CO[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H8N2O5/c1-2-4(5(7)8)3-11-6(9)10/h4H,2-3H2,1H3
InChIKeyPCKDXZLXBVIGRX-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.25
Rot. Bonds5

About 2-nitrobutyl nitrate

2-nitrobutyl nitrate (PubChem CID 54181921) has the molecular formula C4H8N2O5 and a molecular weight of 164.12 g/mol. Its IUPAC name is 2-nitrobutyl nitrate.

Molecular Properties

Compound Name2-nitrobutyl nitrate
PubChem CID54181921
Molecular FormulaC4H8N2O5
Molecular Weight164.12 g/mol
Exact Mass164.04
IUPAC Name2-nitrobutyl nitrate
SMILESCCC(CO[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H8N2O5/c1-2-4(5(7)8)3-11-6(9)10/h4H,2-3H2,1H3
InChIKeyPCKDXZLXBVIGRX-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

2-nitrobutan-1-ol
CID 11864
3-(2-nitrobutoxy)propanoic acid
CID 88894347
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
2-methylhexyl nitrate
CID 14767741
carbamothioic S-acid;O-(2-nitrobutyl) N,N-dimethylcarbamothioate
CID 173445848
copper;ethyl nitrate
CID 146280081
(3-bromo-2-methylpropyl) nitrate
CID 18714887
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
O-(2-nitrobutyl) N,N-bis(prop-2-enyl)carbamothioate
CID 88798573

Frequently Asked Questions

What is the IUPAC name of 2-nitrobutyl nitrate?
The IUPAC name of 2-nitrobutyl nitrate (CID 54181921) is 2-nitrobutyl nitrate.
What is the SMILES notation for 2-nitrobutyl nitrate?
The canonical SMILES for 2-nitrobutyl nitrate is CCC(CO[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-nitrobutyl nitrate?
The InChIKey is PCKDXZLXBVIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O5/c1-2-4(5(7)8)3-11-6(9)10/h4H,2-3H2,1H3.
What are the key properties of 2-nitrobutyl nitrate?
2-nitrobutyl 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 2-nitrobutyl nitrate is sourced from PubChem (CID 54181921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).