(4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one

C11H12ClNO2 — CID 132605803

IUPAC(4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one
SMILESCC[C@]1(CCl)OC(=O)Nc2ccccc21
InChIInChI=1S/C11H12ClNO2/c1-2-11(7-12)8-5-3-4-6-9(8)13-10(14)15-11/h3-6H,2,7H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeySLBZVVSFOZSLOT-LLVKDONJSA-N
MW225.68 g/mol
LogP3.09
Rot. Bonds2

About (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one

(4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one (PubChem CID 132605803) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one
PubChem CID132605803
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name(4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one
SMILESCC[C@]1(CCl)OC(=O)Nc2ccccc21
InChIInChI=1S/C11H12ClNO2/c1-2-11(7-12)8-5-3-4-6-9(8)13-10(14)15-11/h3-6H,2,7H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeySLBZVVSFOZSLOT-LLVKDONJSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dipentyl-1H-3,1-benzoxazin-2-one
CID 70402861
4,4-diethyl-7-fluoro-1H-3,1-benzoxazin-2-one
CID 141197906
methyl 4-methyl-2-oxo-1H-3,1-benzoxazine-4-carboxylate
CID 71502137
6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
CID 143713981
ethane;1'-methylspiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 176678113
9-ethyl-9-methyl-10H-acridine
CID 22754271
2-(4-ethyl-2-oxo-1H-pyrido[2,3-d][1,3]oxazin-4-yl)ethyl-methylazanium
CID 143851618
4,4-dihexyl-6-methoxy-1H-3,1-benzoxazin-2-one
CID 13260475
3-ethyl-3-propan-2-yl-1H-indol-2-one
CID 45094674
4-ethyl-4-methyl-1,3-dihydroquinolin-2-one
CID 126504944
1'-propan-2-ylspiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 21303276
3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one
CID 14862608

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one (CID 132605803) is (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one is CC[C@]1(CCl)OC(=O)Nc2ccccc21.
What is the InChIKey of (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is SLBZVVSFOZSLOT-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-2-11(7-12)8-5-3-4-6-9(8)13-10(14)15-11/h3-6H,2,7H2,1H3,(H,13,14)/t11-/m1/s1.
What are the key properties of (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one?
(4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 225.68 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(chloromethyl)-4-ethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 132605803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).