6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one

C11H12ClNO2 — CID 82255541

IUPAC6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CCCl)cc2NC1=O
InChIInChI=1S/C11H12ClNO2/c1-7-11(14)13-9-6-8(4-5-12)2-3-10(9)15-7/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChIKeyJRSHYLAPVKJABK-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.19
Rot. Bonds2

About 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82255541) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82255541
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CCCl)cc2NC1=O
InChIInChI=1S/C11H12ClNO2/c1-7-11(14)13-9-6-8(4-5-12)2-3-10(9)15-7/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChIKeyJRSHYLAPVKJABK-UHFFFAOYSA-N
XLogP2.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.19
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

6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931
N-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 66716761
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
CID 115168535
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
CID 115170299
6-[2-[hydrazinylmethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115261310
6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82262137
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 82255541) is 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CCCl)cc2NC1=O.
What is the InChIKey of 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is JRSHYLAPVKJABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-7-11(14)13-9-6-8(4-5-12)2-3-10(9)15-7/h2-3,6-7H,4-5H2,1H3,(H,13,14).
What are the key properties of 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 225.67 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82255541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).