2-methylpropyl nitrite

C4H9NO2 — CID 10958

IUPAC2-methylpropyl nitrite
SMILESCC(C)CON=O
InChIInChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3
InChIKeyAPNSGVMLAYLYCT-UHFFFAOYSA-N
MW103.12 g/mol
LogP1.34
Rot. Bonds3

About 2-methylpropyl nitrite

2-methylpropyl nitrite (PubChem CID 10958) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is 2-methylpropyl nitrite.

Molecular Properties

Compound Name2-methylpropyl nitrite
PubChem CID10958
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name2-methylpropyl nitrite
SMILESCC(C)CON=O
InChIInChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3
InChIKeyAPNSGVMLAYLYCT-UHFFFAOYSA-N
XLogP1.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl nitrite?
The IUPAC name of 2-methylpropyl nitrite (CID 10958) is 2-methylpropyl nitrite.
What is the SMILES notation for 2-methylpropyl nitrite?
The canonical SMILES for 2-methylpropyl nitrite is CC(C)CON=O.
What is the InChIKey of 2-methylpropyl nitrite?
The InChIKey is APNSGVMLAYLYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3.
What are the key properties of 2-methylpropyl nitrite?
2-methylpropyl nitrite has a molecular weight of 103.12 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl nitrite is sourced from PubChem (CID 10958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).