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

C15H13ClN4O — CID 86638908

IUPAC(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILES[N-]=[N+]=NC[C@@H]1CNc2cccc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H13ClN4O/c16-13-6-2-1-4-11(13)12-5-3-7-14-15(12)21-10(8-18-14)9-19-20-17/h1-7,10,18H,8-9H2/t10-/m0/s1
InChIKeyVSKUODQKKZTHCD-JTQLQIEISA-N
MW300.75 g/mol
LogP4.49
Rot. Bonds3

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

(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 86638908) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is (2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID86638908
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILES[N-]=[N+]=NC[C@@H]1CNc2cccc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H13ClN4O/c16-13-6-2-1-4-11(13)12-5-3-7-14-15(12)21-10(8-18-14)9-19-20-17/h1-7,10,18H,8-9H2/t10-/m0/s1
InChIKeyVSKUODQKKZTHCD-JTQLQIEISA-N
XLogP4.49
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.49
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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Related Compounds

2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 86638885
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene
CID 86609101
2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 86638889
[8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 24985007
2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214
[(2R)-8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanol
CID 170730196
(2S)-8-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94975883
(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
CID 86609129
[(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68550490
3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90866841
[(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 87495050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 86638908) is (2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine is [N-]=[N+]=NC[C@@H]1CNc2cccc(-c3ccccc3Cl)c2O1.
What is the InChIKey of (2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is VSKUODQKKZTHCD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-13-6-2-1-4-11(13)12-5-3-7-14-15(12)21-10(8-18-14)9-19-20-17/h1-7,10,18H,8-9H2/t10-/m0/s1.
What are the key properties of (2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 300.75 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 86638908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).