2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane

C10H16N2O5 — CID 85256238

IUPAC2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane
SMILESCC(COC1CC2CCC1C2)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H16N2O5/c1-10(11(13)14,12(15)16)6-17-9-5-7-2-3-8(9)4-7/h7-9H,2-6H2,1H3
InChIKeyVFPFLPWNCVFDHW-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.46
Rot. Bonds5

About 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane

2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane (PubChem CID 85256238) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane
PubChem CID85256238
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane
SMILESCC(COC1CC2CCC1C2)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H16N2O5/c1-10(11(13)14,12(15)16)6-17-9-5-7-2-3-8(9)4-7/h7-9H,2-6H2,1H3
InChIKeyVFPFLPWNCVFDHW-UHFFFAOYSA-N
XLogP1.46
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane (CID 85256238) is 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane is CC(COC1CC2CCC1C2)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane?
The InChIKey is VFPFLPWNCVFDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-10(11(13)14,12(15)16)6-17-9-5-7-2-3-8(9)4-7/h7-9H,2-6H2,1H3.
What are the key properties of 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane?
2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane has a molecular weight of 244.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane is sourced from PubChem (CID 85256238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).