2,2-dimethylpropyl nitrate

C5H11NO3 — CID 13553

IUPAC2,2-dimethylpropyl nitrate
SMILESCC(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-5(2,3)4-9-6(7)8/h4H2,1-3H3
InChIKeyYJGBGWFCCCQXIM-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.24
Rot. Bonds2

About 2,2-dimethylpropyl nitrate

2,2-dimethylpropyl nitrate (PubChem CID 13553) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 2,2-dimethylpropyl nitrate.

Molecular Properties

Compound Name2,2-dimethylpropyl nitrate
PubChem CID13553
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name2,2-dimethylpropyl nitrate
SMILESCC(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-5(2,3)4-9-6(7)8/h4H2,1-3H3
InChIKeyYJGBGWFCCCQXIM-UHFFFAOYSA-N
XLogP1.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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'}

Analyze 2,2-dimethylpropyl nitrate with MolForge

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

Launch Full Analysis

Related Compounds

Isobutyl nitrite
CID 10958
Butyl nitrite
CID 10996
Butyl nitrate
CID 13567
Isobutyl nitrate
CID 10974
1,3-Propanediol, 2,2-dimethyl-, 1,3-dinitrate
CID 117801
Nitrous acid, 2,2-dimethylpropyl ester
CID 524014
Diethoxy(oxo)azanium
CID 3366095
N,N'-(2,2-Dimethyl-1,3-propanediyl) dinitrite
CID 14205000
Oxo(dipropoxy)azanium
CID 57000422
3,3-Dimethylbutyl nitrate
CID 58979736
3,3-Dimethylbutyl nitrite
CID 71356683
2,2-Dimethylbutyl nitrate
CID 21062309

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl nitrate?
The IUPAC name of 2,2-dimethylpropyl nitrate (CID 13553) is 2,2-dimethylpropyl nitrate.
What is the SMILES notation for 2,2-dimethylpropyl nitrate?
The canonical SMILES for 2,2-dimethylpropyl nitrate is CC(C)(C)CO[N+](=O)[O-].
What is the InChIKey of 2,2-dimethylpropyl nitrate?
The InChIKey is YJGBGWFCCCQXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c1-5(2,3)4-9-6(7)8/h4H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl nitrate?
2,2-dimethylpropyl nitrate has a molecular weight of 133.15 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl nitrate is sourced from PubChem (CID 13553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).