butyl nitrite

C4H9NO2 — CID 10996

IUPACbutyl nitrite
SMILESCCCCON=O
InChIInChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3
InChIKeyJQJPBYFTQAANLE-UHFFFAOYSA-N
MW103.12 g/mol
LogP1.48
Rot. Bonds4

About butyl nitrite

butyl nitrite (PubChem CID 10996) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is butyl nitrite.

Molecular Properties

Compound Namebutyl nitrite
PubChem CID10996
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Namebutyl nitrite
SMILESCCCCON=O
InChIInChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3
InChIKeyJQJPBYFTQAANLE-UHFFFAOYSA-N
XLogP1.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
n-PROPYL NITRATE
CID 12307
1-Methylpropyl nitrite
CID 13544
Amyl Nitrate
CID 61250
Propyl nitrite
CID 10979
Butyl nitrate
CID 13567
Isoamyl nitrate
CID 10985
Isobutyl nitrate
CID 10974
1-Propanol, 2,2-dimethyl-, nitrate
CID 13553
2-Methylbutyl nitrite
CID 24688

Frequently Asked Questions

What is the IUPAC name of butyl nitrite?
The IUPAC name of butyl nitrite (CID 10996) is butyl nitrite.
What is the SMILES notation for butyl nitrite?
The canonical SMILES for butyl nitrite is CCCCON=O.
What is the InChIKey of butyl nitrite?
The InChIKey is JQJPBYFTQAANLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3.
What are the key properties of butyl nitrite?
butyl nitrite has a molecular weight of 103.12 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl nitrite is sourced from PubChem (CID 10996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).