5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one

C16H17N3O — CID 2193768

IUPAC5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(/C=C/c2ccc(N3N=N3)cc2)C1
InChIInChI=1S/C16H17N3O/c1-16(2)10-13(9-15(20)11-16)4-3-12-5-7-14(8-6-12)19-17-18-19/h3-9H,10-11H2,1-2H3/b4-3+
InChIKeyDTEMMFZSXNLHHE-ONEGZZNKSA-N
MW267.33 g/mol
LogP4.12
Rot. Bonds3

About 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one

5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one (PubChem CID 2193768) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one
PubChem CID2193768
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(/C=C/c2ccc(N3N=N3)cc2)C1
InChIInChI=1S/C16H17N3O/c1-16(2)10-13(9-15(20)11-16)4-3-12-5-7-14(8-6-12)19-17-18-19/h3-9H,10-11H2,1-2H3/b4-3+
InChIKeyDTEMMFZSXNLHHE-ONEGZZNKSA-N
XLogP4.12
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one (CID 2193768) is 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(/C=C/c2ccc(N3N=N3)cc2)C1.
What is the InChIKey of 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one?
The InChIKey is DTEMMFZSXNLHHE-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H17N3O/c1-16(2)10-13(9-15(20)11-16)4-3-12-5-7-14(8-6-12)19-17-18-19/h3-9H,10-11H2,1-2H3/b4-3+.
What are the key properties of 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one?
5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one has a molecular weight of 267.33 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(E)-2-[4-(triazirin-1-yl)phenyl]ethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 2193768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).