1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene

C14H14N3O3P — CID 86126207

IUPAC1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene
SMILESCc1ccc(OP(=O)(N=[N+]=[N-])Oc2ccc(C)cc2)cc1
InChIInChI=1S/C14H14N3O3P/c1-11-3-7-13(8-4-11)19-21(18,17-16-15)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyVKDWZDCOMUQKGS-UHFFFAOYSA-N
MW303.26 g/mol
LogP5.18
Rot. Bonds5

About 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene

1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene (PubChem CID 86126207) has the molecular formula C14H14N3O3P and a molecular weight of 303.26 g/mol. Its IUPAC name is 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene.

Molecular Properties

Compound Name1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene
PubChem CID86126207
Molecular FormulaC14H14N3O3P
Molecular Weight303.26 g/mol
Exact Mass303.08
IUPAC Name1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene
SMILESCc1ccc(OP(=O)(N=[N+]=[N-])Oc2ccc(C)cc2)cc1
InChIInChI=1S/C14H14N3O3P/c1-11-3-7-13(8-4-11)19-21(18,17-16-15)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyVKDWZDCOMUQKGS-UHFFFAOYSA-N
XLogP5.18
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.26
LogP ≤ 55.18
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene?
The IUPAC name of 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene (CID 86126207) is 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene.
What is the SMILES notation for 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene?
The canonical SMILES for 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene is Cc1ccc(OP(=O)(N=[N+]=[N-])Oc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene?
The InChIKey is VKDWZDCOMUQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N3O3P/c1-11-3-7-13(8-4-11)19-21(18,17-16-15)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene?
1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene has a molecular weight of 303.26 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[azido-(4-methylphenoxy)phosphoryl]oxy-4-methylbenzene is sourced from PubChem (CID 86126207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).