2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine

C15H12Cl2N4O — CID 86638885

IUPAC2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILES[N-]=[N+]=NCC1CNc2cccc(-c3ccc(Cl)cc3Cl)c2O1
InChIInChI=1S/C15H12Cl2N4O/c16-9-4-5-11(13(17)6-9)12-2-1-3-14-15(12)22-10(7-19-14)8-20-21-18/h1-6,10,19H,7-8H2
InChIKeyRNPPVAWAISYKRU-UHFFFAOYSA-N
MW335.19 g/mol
LogP5.14
Rot. Bonds3

About 2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine

2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 86638885) has the molecular formula C15H12Cl2N4O and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID86638885
Molecular FormulaC15H12Cl2N4O
Molecular Weight335.19 g/mol
Exact Mass334.04
IUPAC Name2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILES[N-]=[N+]=NCC1CNc2cccc(-c3ccc(Cl)cc3Cl)c2O1
InChIInChI=1S/C15H12Cl2N4O/c16-9-4-5-11(13(17)6-9)12-2-1-3-14-15(12)22-10(7-19-14)8-20-21-18/h1-6,10,19H,7-8H2
InChIKeyRNPPVAWAISYKRU-UHFFFAOYSA-N
XLogP5.14
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.19
LogP ≤ 55.14
H-Bond Donors ≤ 51
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-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 86638885) is 2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine is [N-]=[N+]=NCC1CNc2cccc(-c3ccc(Cl)cc3Cl)c2O1.
What is the InChIKey of 2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is RNPPVAWAISYKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O/c16-9-4-5-11(13(17)6-9)12-2-1-3-14-15(12)22-10(7-19-14)8-20-21-18/h1-6,10,19H,7-8H2.
What are the key properties of 2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 335.19 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 86638885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).