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

C11H12ClNO2 — CID 14880552

IUPAC2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1CN(C(=O)CCl)c2ccccc2O1
InChIInChI=1S/C11H12ClNO2/c1-8-7-13(11(14)6-12)9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3
InChIKeyHFHNEGFSLFRVJB-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.04
Rot. Bonds1

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

2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 14880552) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID14880552
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC1CN(C(=O)CCl)c2ccccc2O1
InChIInChI=1S/C11H12ClNO2/c1-8-7-13(11(14)6-12)9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3
InChIKeyHFHNEGFSLFRVJB-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.04
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

3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 166201745
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone
CID 170442452
N-(3-amino-3-oxopropyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 75424854
2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 170443198
N-benzyl-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110748689
2-(2,3-dimethylphenoxy)-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 51065346
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 82274959
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513020
N-(5-chloro-2-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521403
N-[(1S)-1-(1-adamantyl)ethyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678821
N-[1-(1-adamantyl)ethyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 46271343

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 14880552) is 2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is CC1CN(C(=O)CCl)c2ccccc2O1.
What is the InChIKey of 2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is HFHNEGFSLFRVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-8-7-13(11(14)6-12)9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 225.68 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 14880552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).