(3-methylcyclobutyl) nitrate

C5H9NO3 — CID 166524140

IUPAC(3-methylcyclobutyl) nitrate
SMILESCC1CC(O[N+](=O)[O-])C1
InChIInChI=1S/C5H9NO3/c1-4-2-5(3-4)9-6(7)8/h4-5H,2-3H2,1H3
InChIKeyZQQHNTBZOKLSLZ-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.99
Rot. Bonds2

About (3-methylcyclobutyl) nitrate

(3-methylcyclobutyl) nitrate (PubChem CID 166524140) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is (3-methylcyclobutyl) nitrate.

Molecular Properties

Compound Name(3-methylcyclobutyl) nitrate
PubChem CID166524140
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name(3-methylcyclobutyl) nitrate
SMILESCC1CC(O[N+](=O)[O-])C1
InChIInChI=1S/C5H9NO3/c1-4-2-5(3-4)9-6(7)8/h4-5H,2-3H2,1H3
InChIKeyZQQHNTBZOKLSLZ-UHFFFAOYSA-N
XLogP0.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.99
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'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclobutyl) nitrate?
The IUPAC name of (3-methylcyclobutyl) nitrate (CID 166524140) is (3-methylcyclobutyl) nitrate.
What is the SMILES notation for (3-methylcyclobutyl) nitrate?
The canonical SMILES for (3-methylcyclobutyl) nitrate is CC1CC(O[N+](=O)[O-])C1.
What is the InChIKey of (3-methylcyclobutyl) nitrate?
The InChIKey is ZQQHNTBZOKLSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4-2-5(3-4)9-6(7)8/h4-5H,2-3H2,1H3.
What are the key properties of (3-methylcyclobutyl) nitrate?
(3-methylcyclobutyl) nitrate has a molecular weight of 131.13 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclobutyl) nitrate is sourced from PubChem (CID 166524140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).