butyl nitrate

C4H9NO3 — CID 13567

IUPACbutyl nitrate
SMILESCCCCO[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3
InChIKeyQQHZPQUHCAKSOL-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.99
Rot. Bonds4

About butyl nitrate

butyl nitrate (PubChem CID 13567) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is butyl nitrate.

Molecular Properties

Compound Namebutyl nitrate
PubChem CID13567
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Namebutyl nitrate
SMILESCCCCO[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3
InChIKeyQQHZPQUHCAKSOL-UHFFFAOYSA-N
XLogP0.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Isoamyl Nitrite
CID 8053
Isobutyl nitrite
CID 10958
Pentyl nitrite
CID 10026
Butyl nitrite
CID 10996
n-PROPYL NITRATE
CID 12307
1-Methylpropyl nitrite
CID 13544
Amyl Nitrate
CID 61250
Propyl nitrite
CID 10979
Isoamyl nitrate
CID 10985
1-Propanol, 2,2-dimethyl-, nitrate
CID 13553
2-Methylbutyl nitrite
CID 24688
Isobutyl nitrate
CID 10974

Frequently Asked Questions

What is the IUPAC name of butyl nitrate?
The IUPAC name of butyl nitrate (CID 13567) is butyl nitrate.
What is the SMILES notation for butyl nitrate?
The canonical SMILES for butyl nitrate is CCCCO[N+](=O)[O-].
What is the InChIKey of butyl nitrate?
The InChIKey is QQHZPQUHCAKSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3.
What are the key properties of butyl nitrate?
butyl nitrate has a molecular weight of 119.12 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl nitrate is sourced from PubChem (CID 13567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).