2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one

C19H18N6O — CID 57021163

IUPAC2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one
SMILESCC1CC(c2ccc(N=[N+]=[N-])cc2)C(=O)C(c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C19H18N6O/c1-12-10-17(13-2-6-15(7-3-13)22-24-20)19(26)18(11-12)14-4-8-16(9-5-14)23-25-21/h2-9,12,17-18H,10-11H2,1H3
InChIKeyFXSOCIZTVKHHKA-UHFFFAOYSA-N
MW346.39 g/mol
LogP6.44
Rot. Bonds4

About 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one

2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one (PubChem CID 57021163) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one
PubChem CID57021163
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one
SMILESCC1CC(c2ccc(N=[N+]=[N-])cc2)C(=O)C(c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C19H18N6O/c1-12-10-17(13-2-6-15(7-3-13)22-24-20)19(26)18(11-12)14-4-8-16(9-5-14)23-25-21/h2-9,12,17-18H,10-11H2,1H3
InChIKeyFXSOCIZTVKHHKA-UHFFFAOYSA-N
XLogP6.44
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one?
The IUPAC name of 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one (CID 57021163) is 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one.
What is the SMILES notation for 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one?
The canonical SMILES for 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one is CC1CC(c2ccc(N=[N+]=[N-])cc2)C(=O)C(c2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one?
The InChIKey is FXSOCIZTVKHHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-12-10-17(13-2-6-15(7-3-13)22-24-20)19(26)18(11-12)14-4-8-16(9-5-14)23-25-21/h2-9,12,17-18H,10-11H2,1H3.
What are the key properties of 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one?
2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one has a molecular weight of 346.39 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-azidophenyl)-4-methylcyclohexan-1-one is sourced from PubChem (CID 57021163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).