2-methylpropyl nitrate

C4H9NO3 — CID 10974

IUPAC2-methylpropyl nitrate
SMILESCC(C)CO[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKeyLNNXFUZKZLXPOF-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.85
Rot. Bonds3

About 2-methylpropyl nitrate

2-methylpropyl nitrate (PubChem CID 10974) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 2-methylpropyl nitrate.

Molecular Properties

Compound Name2-methylpropyl nitrate
PubChem CID10974
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name2-methylpropyl nitrate
SMILESCC(C)CO[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3
InChIKeyLNNXFUZKZLXPOF-UHFFFAOYSA-N
XLogP0.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpropyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl nitrate?
The IUPAC name of 2-methylpropyl nitrate (CID 10974) is 2-methylpropyl nitrate.
What is the SMILES notation for 2-methylpropyl nitrate?
The canonical SMILES for 2-methylpropyl nitrate is CC(C)CO[N+](=O)[O-].
What is the InChIKey of 2-methylpropyl nitrate?
The InChIKey is LNNXFUZKZLXPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3.
What are the key properties of 2-methylpropyl nitrate?
2-methylpropyl nitrate has a molecular weight of 119.12 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl nitrate is sourced from PubChem (CID 10974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).