3-nitrobicyclo[3.2.0]heptane

C7H11NO2 — CID 147227399

IUPAC3-nitrobicyclo[3.2.0]heptane
SMILESO=[N+]([O-])C1CC2CCC2C1
InChIInChI=1S/C7H11NO2/c9-8(10)7-3-5-1-2-6(5)4-7/h5-7H,1-4H2
InChIKeyCIGAWMABKOQWIK-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.45
Rot. Bonds1

About 3-nitrobicyclo[3.2.0]heptane

3-nitrobicyclo[3.2.0]heptane (PubChem CID 147227399) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-nitrobicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-nitrobicyclo[3.2.0]heptane
PubChem CID147227399
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-nitrobicyclo[3.2.0]heptane
SMILESO=[N+]([O-])C1CC2CCC2C1
InChIInChI=1S/C7H11NO2/c9-8(10)7-3-5-1-2-6(5)4-7/h5-7H,1-4H2
InChIKeyCIGAWMABKOQWIK-UHFFFAOYSA-N
XLogP1.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-nitrobicyclo[3.2.0]heptane?
The IUPAC name of 3-nitrobicyclo[3.2.0]heptane (CID 147227399) is 3-nitrobicyclo[3.2.0]heptane.
What is the SMILES notation for 3-nitrobicyclo[3.2.0]heptane?
The canonical SMILES for 3-nitrobicyclo[3.2.0]heptane is O=[N+]([O-])C1CC2CCC2C1.
What is the InChIKey of 3-nitrobicyclo[3.2.0]heptane?
The InChIKey is CIGAWMABKOQWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c9-8(10)7-3-5-1-2-6(5)4-7/h5-7H,1-4H2.
What are the key properties of 3-nitrobicyclo[3.2.0]heptane?
3-nitrobicyclo[3.2.0]heptane has a molecular weight of 141.17 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobicyclo[3.2.0]heptane is sourced from PubChem (CID 147227399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).