2,3,3-trimethyl-1,1-dinitropent-1-ene

C8H14N2O4 — CID 88832757

IUPAC2,3,3-trimethyl-1,1-dinitropent-1-ene
SMILESCCC(C)(C)C(C)=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H14N2O4/c1-5-8(3,4)6(2)7(9(11)12)10(13)14/h5H2,1-4H3
InChIKeyTXLZUGXTHPBYQF-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.21
Rot. Bonds4

About 2,3,3-trimethyl-1,1-dinitropent-1-ene

2,3,3-trimethyl-1,1-dinitropent-1-ene (PubChem CID 88832757) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2,3,3-trimethyl-1,1-dinitropent-1-ene.

Molecular Properties

Compound Name2,3,3-trimethyl-1,1-dinitropent-1-ene
PubChem CID88832757
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name2,3,3-trimethyl-1,1-dinitropent-1-ene
SMILESCCC(C)(C)C(C)=C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H14N2O4/c1-5-8(3,4)6(2)7(9(11)12)10(13)14/h5H2,1-4H3
InChIKeyTXLZUGXTHPBYQF-UHFFFAOYSA-N
XLogP2.21
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3,3-dimethylpentane;tris(nitric acid)
CID 173399914
2-nitrobutan-2-ol
CID 87824287
tris(nitric acid);propane-1,1,1-triol
CID 173173242
3,3,5,5-tetramethylheptan-4-one
CID 18520351
carbanylium;2,2-dimethylbutanoate
CID 157088844
azanium 2,2-dimethylbutanoate
CID 90967382
copper bis(2,2-dimethylbutanoate)
CID 158983078
2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate
CID 23002731
2,2-dimethylpropane trinitrate
CID 18674756
2,2-dimethylbutaneperoxoate
CID 171460044
1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine
CID 89035618
1-nitropropan-1-one
CID 57456300

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1,1-dinitropent-1-ene?
The IUPAC name of 2,3,3-trimethyl-1,1-dinitropent-1-ene (CID 88832757) is 2,3,3-trimethyl-1,1-dinitropent-1-ene.
What is the SMILES notation for 2,3,3-trimethyl-1,1-dinitropent-1-ene?
The canonical SMILES for 2,3,3-trimethyl-1,1-dinitropent-1-ene is CCC(C)(C)C(C)=C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,3,3-trimethyl-1,1-dinitropent-1-ene?
The InChIKey is TXLZUGXTHPBYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-5-8(3,4)6(2)7(9(11)12)10(13)14/h5H2,1-4H3.
What are the key properties of 2,3,3-trimethyl-1,1-dinitropent-1-ene?
2,3,3-trimethyl-1,1-dinitropent-1-ene has a molecular weight of 202.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1,1-dinitropent-1-ene is sourced from PubChem (CID 88832757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).