3-methylbutyl nitrate

C5H11NO3 — CID 10985

IUPAC3-methylbutyl nitrate
SMILESCC(C)CCO[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3
InChIKeyNTHGIYFSMNNHSC-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.24
Rot. Bonds4

About 3-methylbutyl nitrate

3-methylbutyl nitrate (PubChem CID 10985) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 3-methylbutyl nitrate.

Molecular Properties

Compound Name3-methylbutyl nitrate
PubChem CID10985
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name3-methylbutyl nitrate
SMILESCC(C)CCO[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3
InChIKeyNTHGIYFSMNNHSC-UHFFFAOYSA-N
XLogP1.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.24
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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Related Compounds

Isoamyl Nitrite
CID 8053
Isobutyl nitrite
CID 10958
Butyl nitrite
CID 10996
Butyl nitrate
CID 13567
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 nitrate?
The IUPAC name of 3-methylbutyl nitrate (CID 10985) is 3-methylbutyl nitrate.
What is the SMILES notation for 3-methylbutyl nitrate?
The canonical SMILES for 3-methylbutyl nitrate is CC(C)CCO[N+](=O)[O-].
What is the InChIKey of 3-methylbutyl nitrate?
The InChIKey is NTHGIYFSMNNHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl nitrate?
3-methylbutyl nitrate has a molecular weight of 133.15 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl nitrate is sourced from PubChem (CID 10985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).