6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one

C16H17N3O — CID 12957726

IUPAC6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)(Cc2ccccc2N=[N+]=[N-])C(=O)C(C)=C1
InChIInChI=1S/C16H17N3O/c1-11-8-12(2)15(20)16(3,9-11)10-13-6-4-5-7-14(13)18-19-17/h4-9H,10H2,1-3H3
InChIKeyMPQVUUFLJYHUHK-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.65
Rot. Bonds3

About 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one

6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one (PubChem CID 12957726) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
PubChem CID12957726
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)(Cc2ccccc2N=[N+]=[N-])C(=O)C(C)=C1
InChIInChI=1S/C16H17N3O/c1-11-8-12(2)15(20)16(3,9-11)10-13-6-4-5-7-14(13)18-19-17/h4-9H,10H2,1-3H3
InChIKeyMPQVUUFLJYHUHK-UHFFFAOYSA-N
XLogP4.65
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.65
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 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one (CID 12957726) is 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one is CC1=CC(C)(Cc2ccccc2N=[N+]=[N-])C(=O)C(C)=C1.
What is the InChIKey of 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?
The InChIKey is MPQVUUFLJYHUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-8-12(2)15(20)16(3,9-11)10-13-6-4-5-7-14(13)18-19-17/h4-9H,10H2,1-3H3.
What are the key properties of 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?
6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one has a molecular weight of 267.33 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-azidophenyl)methyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 12957726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).