3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine

C8H12N2 — CID 129238367

IUPAC3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine
SMILESCC1C=CC=C(C2NN2)C1
InChIInChI=1S/C8H12N2/c1-6-3-2-4-7(5-6)8-9-10-8/h2-4,6,8-10H,5H2,1H3
InChIKeyIBKCGCGGZONSJI-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.94
Rot. Bonds1

About 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine

3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine (PubChem CID 129238367) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine.

Molecular Properties

Compound Name3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine
PubChem CID129238367
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine
SMILESCC1C=CC=C(C2NN2)C1
InChIInChI=1S/C8H12N2/c1-6-3-2-4-7(5-6)8-9-10-8/h2-4,6,8-10H,5H2,1H3
InChIKeyIBKCGCGGZONSJI-UHFFFAOYSA-N
XLogP0.94
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.94
H-Bond Donors ≤ 52
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 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine?
The IUPAC name of 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine (CID 129238367) is 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine.
What is the SMILES notation for 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine?
The canonical SMILES for 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine is CC1C=CC=C(C2NN2)C1.
What is the InChIKey of 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine?
The InChIKey is IBKCGCGGZONSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-6-3-2-4-7(5-6)8-9-10-8/h2-4,6,8-10H,5H2,1H3.
What are the key properties of 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine?
3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine has a molecular weight of 136.20 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylcyclohexa-1,3-dien-1-yl)diaziridine is sourced from PubChem (CID 129238367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).