2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C16H14ClNO2 — CID 3747702

IUPAC2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CCl)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C16H14ClNO2/c17-10-16(19)18-13-8-4-5-9-15(13)20-11-14(18)12-6-2-1-3-7-12/h1-9,14H,10-11H2
InChIKeyKLWBVYWJBXUVGG-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.39
Rot. Bonds2

About 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 3747702) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID3747702
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CCl)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C16H14ClNO2/c17-10-16(19)18-13-8-4-5-9-15(13)20-11-14(18)12-6-2-1-3-7-12/h1-9,14H,10-11H2
InChIKeyKLWBVYWJBXUVGG-UHFFFAOYSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 3747702) is 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is O=C(CCl)N1c2ccccc2OCC1c1ccccc1.
What is the InChIKey of 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is KLWBVYWJBXUVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-10-16(19)18-13-8-4-5-9-15(13)20-11-14(18)12-6-2-1-3-7-12/h1-9,14H,10-11H2.
What are the key properties of 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 287.75 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 3747702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).