2,3,4-trimethylpentan-3-yl nitrate

C8H17NO3 — CID 139910375

IUPAC2,3,4-trimethylpentan-3-yl nitrate
SMILESCC(C)C(C)(O[N+](=O)[O-])C(C)C
InChIInChI=1S/C8H17NO3/c1-6(2)8(5,7(3)4)12-9(10)11/h6-7H,1-5H3
InChIKeyBPFOJMJJHFGUJU-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.27
Rot. Bonds4

About 2,3,4-trimethylpentan-3-yl nitrate

2,3,4-trimethylpentan-3-yl nitrate (PubChem CID 139910375) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2,3,4-trimethylpentan-3-yl nitrate.

Molecular Properties

Compound Name2,3,4-trimethylpentan-3-yl nitrate
PubChem CID139910375
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name2,3,4-trimethylpentan-3-yl nitrate
SMILESCC(C)C(C)(O[N+](=O)[O-])C(C)C
InChIInChI=1S/C8H17NO3/c1-6(2)8(5,7(3)4)12-9(10)11/h6-7H,1-5H3
InChIKeyBPFOJMJJHFGUJU-UHFFFAOYSA-N
XLogP2.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.27
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

3,4-dimethylhexan-3-yl nitrate
CID 139910361
tert-butyl nitrate;nitrous acid
CID 175200282
1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
CID 173008081
2,3,3,4,4-pentamethylpentan-2-yl nitrate
CID 18714864
(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate
CID 150295898
(1-amino-2-methyl-1-oxopropan-2-yl) nitrate
CID 89262322
(2S)-2-hydroxy-3-methylbutan-2-olate
CID 59952741
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
azane;2,3,4-trimethylpentan-3-yl acetate
CID 87190054
trinitromethyl nitrate
CID 54309113
2,2-dimethylpropane trinitrate
CID 18674756
magnesium;propan-2-ol;dinitrate
CID 172773063

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethylpentan-3-yl nitrate?
The IUPAC name of 2,3,4-trimethylpentan-3-yl nitrate (CID 139910375) is 2,3,4-trimethylpentan-3-yl nitrate.
What is the SMILES notation for 2,3,4-trimethylpentan-3-yl nitrate?
The canonical SMILES for 2,3,4-trimethylpentan-3-yl nitrate is CC(C)C(C)(O[N+](=O)[O-])C(C)C.
What is the InChIKey of 2,3,4-trimethylpentan-3-yl nitrate?
The InChIKey is BPFOJMJJHFGUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-6(2)8(5,7(3)4)12-9(10)11/h6-7H,1-5H3.
What are the key properties of 2,3,4-trimethylpentan-3-yl nitrate?
2,3,4-trimethylpentan-3-yl nitrate has a molecular weight of 175.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylpentan-3-yl nitrate is sourced from PubChem (CID 139910375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).