2,2-dimethylbutyl nitrate

C6H13NO3 — CID 21062309

IUPAC2,2-dimethylbutyl nitrate
SMILESCCC(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C6H13NO3/c1-4-6(2,3)5-10-7(8)9/h4-5H2,1-3H3
InChIKeyDENSRMRCUIZNMK-UHFFFAOYSA-N
MW147.17 g/mol
LogP1.63
Rot. Bonds4

About 2,2-dimethylbutyl nitrate

2,2-dimethylbutyl nitrate (PubChem CID 21062309) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 2,2-dimethylbutyl nitrate.

Molecular Properties

Compound Name2,2-dimethylbutyl nitrate
PubChem CID21062309
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name2,2-dimethylbutyl nitrate
SMILESCCC(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C6H13NO3/c1-4-6(2,3)5-10-7(8)9/h4-5H2,1-3H3
InChIKeyDENSRMRCUIZNMK-UHFFFAOYSA-N
XLogP1.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 51.63
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 2,2-dimethylbutyl nitrate?
The IUPAC name of 2,2-dimethylbutyl nitrate (CID 21062309) is 2,2-dimethylbutyl nitrate.
What is the SMILES notation for 2,2-dimethylbutyl nitrate?
The canonical SMILES for 2,2-dimethylbutyl nitrate is CCC(C)(C)CO[N+](=O)[O-].
What is the InChIKey of 2,2-dimethylbutyl nitrate?
The InChIKey is DENSRMRCUIZNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-4-6(2,3)5-10-7(8)9/h4-5H2,1-3H3.
What are the key properties of 2,2-dimethylbutyl nitrate?
2,2-dimethylbutyl nitrate has a molecular weight of 147.17 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl nitrate is sourced from PubChem (CID 21062309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).