2-(cyclobuten-1-yl)-2H-azirine

C6H7N — CID 163867841

IUPAC2-(cyclobuten-1-yl)-2H-azirine
SMILESC1=NC1C1=CCC1
InChIInChI=1S/C6H7N/c1-2-5(3-1)6-4-7-6/h2,4,6H,1,3H2
InChIKeyPIESZKQHIVPQOV-UHFFFAOYSA-N
MW93.13 g/mol
LogP1.16
Rot. Bonds1

About 2-(cyclobuten-1-yl)-2H-azirine

2-(cyclobuten-1-yl)-2H-azirine (PubChem CID 163867841) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is 2-(cyclobuten-1-yl)-2H-azirine.

Molecular Properties

Compound Name2-(cyclobuten-1-yl)-2H-azirine
PubChem CID163867841
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC Name2-(cyclobuten-1-yl)-2H-azirine
SMILESC1=NC1C1=CCC1
InChIInChI=1S/C6H7N/c1-2-5(3-1)6-4-7-6/h2,4,6H,1,3H2
InChIKeyPIESZKQHIVPQOV-UHFFFAOYSA-N
XLogP1.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(cyclobuten-1-yl)-2H-azirine with MolForge

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

Launch Full Analysis

Related Compounds

1-cycloprop-2-en-1-ylcyclobutene
CID 90747929
2-(4-methylcyclohexa-1,5-dien-1-yl)-2H-azirine
CID 163641813
1-cyclobutylcyclobutene
CID 556361
1-methylcyclobutene;sulfane
CID 90109296
ethane;1-methylcyclobutene
CID 91484029
(9aR)-2,4,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene
CID 129409176
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
4-(cyclobuten-1-yl)-2,3-dihydroazete
CID 88598916
(5R)-bicyclo[3.2.0]hept-1-ene
CID 15939344
(3S)-3-[(1E,5E,9Z)-6,9-bis[(3S)-2,5-dioxooxolan-3-yl]cyclododeca-1,5,9-trien-1-yl]oxolane-2,5-dione
CID 98526338
6,7-dihydro-2H-cyclopenta[b]pyrazine
CID 123238167
(11R)-11-methyl-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4,8(14),12-tetraene
CID 97302789

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobuten-1-yl)-2H-azirine?
The IUPAC name of 2-(cyclobuten-1-yl)-2H-azirine (CID 163867841) is 2-(cyclobuten-1-yl)-2H-azirine.
What is the SMILES notation for 2-(cyclobuten-1-yl)-2H-azirine?
The canonical SMILES for 2-(cyclobuten-1-yl)-2H-azirine is C1=NC1C1=CCC1.
What is the InChIKey of 2-(cyclobuten-1-yl)-2H-azirine?
The InChIKey is PIESZKQHIVPQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N/c1-2-5(3-1)6-4-7-6/h2,4,6H,1,3H2.
What are the key properties of 2-(cyclobuten-1-yl)-2H-azirine?
2-(cyclobuten-1-yl)-2H-azirine has a molecular weight of 93.13 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobuten-1-yl)-2H-azirine is sourced from PubChem (CID 163867841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).