2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one

C15H17N3O — CID 175304662

IUPAC2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one
SMILES[N-]=[N+]=Nc1ccc(C=CCC2CCCCC2=O)cc1
InChIInChI=1S/C15H17N3O/c16-18-17-14-10-8-12(9-11-14)4-3-6-13-5-1-2-7-15(13)19/h3-4,8-11,13H,1-2,5-7H2
InChIKeyXMDVJHBURJUDFH-UHFFFAOYSA-N
MW255.32 g/mol
LogP4.79
Rot. Bonds4

About 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one

2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one (PubChem CID 175304662) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one
PubChem CID175304662
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one
SMILES[N-]=[N+]=Nc1ccc(C=CCC2CCCCC2=O)cc1
InChIInChI=1S/C15H17N3O/c16-18-17-14-10-8-12(9-11-14)4-3-6-13-5-1-2-7-15(13)19/h3-4,8-11,13H,1-2,5-7H2
InChIKeyXMDVJHBURJUDFH-UHFFFAOYSA-N
XLogP4.79
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one?
The IUPAC name of 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one (CID 175304662) is 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one.
What is the SMILES notation for 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one?
The canonical SMILES for 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one is [N-]=[N+]=Nc1ccc(C=CCC2CCCCC2=O)cc1.
What is the InChIKey of 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one?
The InChIKey is XMDVJHBURJUDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c16-18-17-14-10-8-12(9-11-14)4-3-6-13-5-1-2-7-15(13)19/h3-4,8-11,13H,1-2,5-7H2.
What are the key properties of 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one?
2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one has a molecular weight of 255.32 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-azidophenyl)prop-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 175304662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).