bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile

C9H7NO — CID 174943592

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile
SMILESN#CC1CO1.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H3NO/c1-2-5-4-6(5)3-1;4-1-3-2-5-3/h1-4H;3H,2H2
InChIKeyXQCLBJJNVBZKCM-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.58
Rot. Bonds

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

bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile (PubChem CID 174943592) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile
PubChem CID174943592
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile
SMILESN#CC1CO1.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H3NO/c1-2-5-4-6(5)3-1;4-1-3-2-5-3/h1-4H;3H,2H2
InChIKeyXQCLBJJNVBZKCM-UHFFFAOYSA-N
XLogP1.58
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', '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;oxirane-2-carbonitrile?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile (CID 174943592) is bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile is N#CC1CO1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile?
The InChIKey is XQCLBJJNVBZKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C3H3NO/c1-2-5-4-6(5)3-1;4-1-3-2-5-3/h1-4H;3H,2H2.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile?
bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile has a molecular weight of 145.16 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;oxirane-2-carbonitrile is sourced from PubChem (CID 174943592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).