bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile

C9H8N2O2 — CID 175088121

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile
SMILESN#CCC[N+](=O)[O-].c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H4N2O2/c1-2-5-4-6(5)3-1;4-2-1-3-5(6)7/h1-4H;1,3H2
InChIKeyYNIPLBYKDFDDOI-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.84
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile

bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile (PubChem CID 175088121) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile
PubChem CID175088121
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile
SMILESN#CCC[N+](=O)[O-].c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H4N2O2/c1-2-5-4-6(5)3-1;4-2-1-3-5(6)7/h1-4H;1,3H2
InChIKeyYNIPLBYKDFDDOI-UHFFFAOYSA-N
XLogP1.84
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile (CID 175088121) is bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile is N#CCC[N+](=O)[O-].c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile?
The InChIKey is YNIPLBYKDFDDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C3H4N2O2/c1-2-5-4-6(5)3-1;4-2-1-3-5(6)7/h1-4H;1,3H2.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile?
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile has a molecular weight of 176.17 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;3-nitropropanenitrile is sourced from PubChem (CID 175088121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).