1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone

C17H16ClNO2 — CID 170442452

IUPAC1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone
SMILESO=C(CCl)N1CC(Cc2ccccc2)Oc2ccccc21
InChIInChI=1S/C17H16ClNO2/c18-11-17(20)19-12-14(10-13-6-2-1-3-7-13)21-16-9-5-4-8-15(16)19/h1-9,14H,10-12H2
InChIKeyNLPMCQNVUOFPJM-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.26
Rot. Bonds3

About 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone

1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone (PubChem CID 170442452) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone
PubChem CID170442452
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone
SMILESO=C(CCl)N1CC(Cc2ccccc2)Oc2ccccc21
InChIInChI=1S/C17H16ClNO2/c18-11-17(20)19-12-14(10-13-6-2-1-3-7-13)21-16-9-5-4-8-15(16)19/h1-9,14H,10-12H2
InChIKeyNLPMCQNVUOFPJM-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 170443198
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595132
benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 22882600
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
CID 59813959
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
methyl 3-[(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]propanoate
CID 46272188
4-(5-amino-4-methylpentanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 82014078
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 64611607

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone?
The IUPAC name of 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone (CID 170442452) is 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone.
What is the SMILES notation for 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone?
The canonical SMILES for 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone is O=C(CCl)N1CC(Cc2ccccc2)Oc2ccccc21.
What is the InChIKey of 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone?
The InChIKey is NLPMCQNVUOFPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-11-17(20)19-12-14(10-13-6-2-1-3-7-13)21-16-9-5-4-8-15(16)19/h1-9,14H,10-12H2.
What are the key properties of 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone?
1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone has a molecular weight of 301.77 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone is sourced from PubChem (CID 170442452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).