3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine

C14H16N2 — CID 129054588

IUPAC3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine
SMILESCC1(c2cccc(C3NN3)c2)C=CC=CC1
InChIInChI=1S/C14H16N2/c1-14(8-3-2-4-9-14)12-7-5-6-11(10-12)13-15-16-13/h2-8,10,13,15-16H,9H2,1H3
InChIKeyVXSZHJMANRDJTB-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.57
Rot. Bonds2

About 3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine

3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine (PubChem CID 129054588) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine.

Molecular Properties

Compound Name3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine
PubChem CID129054588
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine
SMILESCC1(c2cccc(C3NN3)c2)C=CC=CC1
InChIInChI=1S/C14H16N2/c1-14(8-3-2-4-9-14)12-7-5-6-11(10-12)13-15-16-13/h2-8,10,13,15-16H,9H2,1H3
InChIKeyVXSZHJMANRDJTB-UHFFFAOYSA-N
XLogP2.57
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.57
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-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine?
The IUPAC name of 3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine (CID 129054588) is 3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine.
What is the SMILES notation for 3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine?
The canonical SMILES for 3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine is CC1(c2cccc(C3NN3)c2)C=CC=CC1.
What is the InChIKey of 3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine?
The InChIKey is VXSZHJMANRDJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-14(8-3-2-4-9-14)12-7-5-6-11(10-12)13-15-16-13/h2-8,10,13,15-16H,9H2,1H3.
What are the key properties of 3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine?
3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine has a molecular weight of 212.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine is sourced from PubChem (CID 129054588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).