2-methylbutyl nitrite

C5H11NO2 — CID 24688

IUPAC2-methylbutyl nitrite
SMILESCCC(C)CON=O
InChIInChI=1S/C5H11NO2/c1-3-5(2)4-8-6-7/h5H,3-4H2,1-2H3
InChIKeySPPJRKXICASMOA-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.73
Rot. Bonds4

About 2-methylbutyl nitrite

2-methylbutyl nitrite (PubChem CID 24688) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 2-methylbutyl nitrite.

Molecular Properties

Compound Name2-methylbutyl nitrite
PubChem CID24688
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name2-methylbutyl nitrite
SMILESCCC(C)CON=O
InChIInChI=1S/C5H11NO2/c1-3-5(2)4-8-6-7/h5H,3-4H2,1-2H3
InChIKeySPPJRKXICASMOA-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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Isoamyl Nitrite
CID 8053
Isobutyl nitrite
CID 10958
Butyl nitrite
CID 10996
Butyl nitrate
CID 13567
Isoamyl nitrate
CID 10985
Isobutyl nitrate
CID 10974
3-methylbutan-2-yl Nitrate
CID 86192
Isoamyl nitrite-15N
CID 12200587
3-Methylpentan-2-yl nitrate
CID 86191
2-methylbutyl Nitrate
CID 86219
2-methylpentyl Nitrate
CID 179249
4-methylpentan-2-yl Nitrate
CID 179809

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl nitrite?
The IUPAC name of 2-methylbutyl nitrite (CID 24688) is 2-methylbutyl nitrite.
What is the SMILES notation for 2-methylbutyl nitrite?
The canonical SMILES for 2-methylbutyl nitrite is CCC(C)CON=O.
What is the InChIKey of 2-methylbutyl nitrite?
The InChIKey is SPPJRKXICASMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-3-5(2)4-8-6-7/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylbutyl nitrite?
2-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 2-methylbutyl nitrite is sourced from PubChem (CID 24688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).