1,1-dinitro-3-propan-2-ylcyclopentane

C8H14N2O4 — CID 88534383

IUPAC1,1-dinitro-3-propan-2-ylcyclopentane
SMILESCC(C)C1CCC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C8H14N2O4/c1-6(2)7-3-4-8(5-7,9(11)12)10(13)14/h6-7H,3-5H2,1-2H3
InChIKeyDVLUOZBDMVSUOV-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.69
Rot. Bonds3

About 1,1-dinitro-3-propan-2-ylcyclopentane

1,1-dinitro-3-propan-2-ylcyclopentane (PubChem CID 88534383) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1,1-dinitro-3-propan-2-ylcyclopentane.

Molecular Properties

Compound Name1,1-dinitro-3-propan-2-ylcyclopentane
PubChem CID88534383
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name1,1-dinitro-3-propan-2-ylcyclopentane
SMILESCC(C)C1CCC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C8H14N2O4/c1-6(2)7-3-4-8(5-7,9(11)12)10(13)14/h6-7H,3-5H2,1-2H3
InChIKeyDVLUOZBDMVSUOV-UHFFFAOYSA-N
XLogP1.69
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1,1-dinitro-3-propan-2-ylcyclopentane?
The IUPAC name of 1,1-dinitro-3-propan-2-ylcyclopentane (CID 88534383) is 1,1-dinitro-3-propan-2-ylcyclopentane.
What is the SMILES notation for 1,1-dinitro-3-propan-2-ylcyclopentane?
The canonical SMILES for 1,1-dinitro-3-propan-2-ylcyclopentane is CC(C)C1CCC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1,1-dinitro-3-propan-2-ylcyclopentane?
The InChIKey is DVLUOZBDMVSUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-6(2)7-3-4-8(5-7,9(11)12)10(13)14/h6-7H,3-5H2,1-2H3.
What are the key properties of 1,1-dinitro-3-propan-2-ylcyclopentane?
1,1-dinitro-3-propan-2-ylcyclopentane has a molecular weight of 202.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dinitro-3-propan-2-ylcyclopentane is sourced from PubChem (CID 88534383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).