3-methylbutyl nitrite

C5H11NO2 — CID 8053

IUPAC3-methylbutyl nitrite
SMILESCC(C)CCON=O
InChIInChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3
InChIKeyOWFXIOWLTKNBAP-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.73
Rot. Bonds4

About 3-methylbutyl nitrite

3-methylbutyl nitrite (PubChem CID 8053) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 3-methylbutyl nitrite.

Molecular Properties

Compound Name3-methylbutyl nitrite
PubChem CID8053
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name3-methylbutyl nitrite
SMILESCC(C)CCON=O
InChIInChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3
InChIKeyOWFXIOWLTKNBAP-UHFFFAOYSA-N
XLogP1.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.73
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

Isobutyl nitrite
CID 10958
Butyl nitrite
CID 10996
Butyl nitrate
CID 13567
Isoamyl nitrate
CID 10985
Isobutyl nitrate
CID 10974
2-Methylbutyl nitrite
CID 24688
3-methylbutan-2-yl Nitrate
CID 86192
Isoamyl nitrite-15N
CID 12200587
3-Methylpentan-2-yl nitrate
CID 86191
2-methylbutyl Nitrate
CID 86219
[(2S)-2-methylbutyl] nitrite
CID 638334
2-methylpentyl Nitrate
CID 179249

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl nitrite?
The IUPAC name of 3-methylbutyl nitrite (CID 8053) is 3-methylbutyl nitrite.
What is the SMILES notation for 3-methylbutyl nitrite?
The canonical SMILES for 3-methylbutyl nitrite is CC(C)CCON=O.
What is the InChIKey of 3-methylbutyl nitrite?
The InChIKey is OWFXIOWLTKNBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl nitrite?
3-methylbutyl nitrite has a molecular weight of 117.15 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl nitrite is sourced from PubChem (CID 8053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).