2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one

C14H15N3O — CID 73432900

IUPAC2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(=Cc2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C14H15N3O/c1-10-2-7-14(18)12(8-10)9-11-3-5-13(6-4-11)16-17-15/h3-6,9-10H,2,7-8H2,1H3
InChIKeySDFNKJSOUXSLNX-UHFFFAOYSA-N
MW241.29 g/mol
LogP4.40
Rot. Bonds2

About 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one

2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 73432900) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID73432900
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(=Cc2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C14H15N3O/c1-10-2-7-14(18)12(8-10)9-11-3-5-13(6-4-11)16-17-15/h3-6,9-10H,2,7-8H2,1H3
InChIKeySDFNKJSOUXSLNX-UHFFFAOYSA-N
XLogP4.40
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 54.40
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6379368
2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 68642658
2-[(4-aminophenyl)methylidene]-4-methylcyclohexan-1-one
CID 150516448
2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one
CID 175033908
3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 59941762
(2E,6E)-2-[(4-azidophenyl)methylidene]-4-methoxy-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one
CID 91030341
1-(4-azidophenyl)-5-methylpyrrolidin-2-one
CID 169324843
methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 54085493
(2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 91279643
2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one
CID 57021163
CID 175806495
CID 175806495
(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one
CID 89194086

Frequently Asked Questions

What is the IUPAC name of 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one (CID 73432900) is 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one is CC1CCC(=O)C(=Cc2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is SDFNKJSOUXSLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-2-7-14(18)12(8-10)9-11-3-5-13(6-4-11)16-17-15/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 241.29 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 73432900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).