3-methyl-1,1-dinitrocyclopentane

C6H10N2O4 — CID 88539382

IUPAC3-methyl-1,1-dinitrocyclopentane
SMILESCC1CCC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C6H10N2O4/c1-5-2-3-6(4-5,7(9)10)8(11)12/h5H,2-4H2,1H3
InChIKeyQAUXTLPAUSBEIQ-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.06
Rot. Bonds2

About 3-methyl-1,1-dinitrocyclopentane

3-methyl-1,1-dinitrocyclopentane (PubChem CID 88539382) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-methyl-1,1-dinitrocyclopentane.

Molecular Properties

Compound Name3-methyl-1,1-dinitrocyclopentane
PubChem CID88539382
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name3-methyl-1,1-dinitrocyclopentane
SMILESCC1CCC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C6H10N2O4/c1-5-2-3-6(4-5,7(9)10)8(11)12/h5H,2-4H2,1H3
InChIKeyQAUXTLPAUSBEIQ-UHFFFAOYSA-N
XLogP1.06
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.06
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'}

Analyze 3-methyl-1,1-dinitrocyclopentane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dinitrocyclopentane?
The IUPAC name of 3-methyl-1,1-dinitrocyclopentane (CID 88539382) is 3-methyl-1,1-dinitrocyclopentane.
What is the SMILES notation for 3-methyl-1,1-dinitrocyclopentane?
The canonical SMILES for 3-methyl-1,1-dinitrocyclopentane is CC1CCC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 3-methyl-1,1-dinitrocyclopentane?
The InChIKey is QAUXTLPAUSBEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4/c1-5-2-3-6(4-5,7(9)10)8(11)12/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-1,1-dinitrocyclopentane?
3-methyl-1,1-dinitrocyclopentane has a molecular weight of 174.16 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dinitrocyclopentane is sourced from PubChem (CID 88539382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).