2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C11H12ClNO2 — CID 14880523

IUPAC2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)CCl)CCO2
InChIInChI=1S/C11H12ClNO2/c1-8-2-3-10-9(6-8)13(4-5-15-10)11(14)7-12/h2-3,6H,4-5,7H2,1H3
InChIKeyIPMHFKFXPGKGKB-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.96
Rot. Bonds1

About 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 14880523) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID14880523
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)CCl)CCO2
InChIInChI=1S/C11H12ClNO2/c1-8-2-3-10-9(6-8)13(4-5-15-10)11(14)7-12/h2-3,6H,4-5,7H2,1H3
InChIKeyIPMHFKFXPGKGKB-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10609360
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
N,N,6-trimethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639196
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 118225622
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylphenoxy)ethanone
CID 110714286
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate
CID 46860548
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 3235836
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-iodobenzoate
CID 71823694
3-(methylamino)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632912
1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 46858673
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 71820800

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 14880523) is 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is Cc1ccc2c(c1)N(C(=O)CCl)CCO2.
What is the InChIKey of 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is IPMHFKFXPGKGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-8-2-3-10-9(6-8)13(4-5-15-10)11(14)7-12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 225.68 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 14880523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).