cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone

C15H17NO — CID 163514069

IUPACcyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone
SMILESO=C(C1=CCCC=C1)C1=NC1C1CC=CCC1
InChIInChI=1S/C15H17NO/c17-15(12-9-5-2-6-10-12)14-13(16-14)11-7-3-1-4-8-11/h1,3,5,9-11,13H,2,4,6-8H2
InChIKeyDFEKTVGZFHWDBD-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.01
Rot. Bonds3

About cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone

cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone (PubChem CID 163514069) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone
PubChem CID163514069
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Namecyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone
SMILESO=C(C1=CCCC=C1)C1=NC1C1CC=CCC1
InChIInChI=1S/C15H17NO/c17-15(12-9-5-2-6-10-12)14-13(16-14)11-7-3-1-4-8-11/h1,3,5,9-11,13H,2,4,6-8H2
InChIKeyDFEKTVGZFHWDBD-UHFFFAOYSA-N
XLogP3.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone?
The IUPAC name of cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone (CID 163514069) is cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone is O=C(C1=CCCC=C1)C1=NC1C1CC=CCC1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone?
The InChIKey is DFEKTVGZFHWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c17-15(12-9-5-2-6-10-12)14-13(16-14)11-7-3-1-4-8-11/h1,3,5,9-11,13H,2,4,6-8H2.
What are the key properties of cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone?
cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone has a molecular weight of 227.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-(2-cyclohex-3-en-1-yl-2H-azirin-3-yl)methanone is sourced from PubChem (CID 163514069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).