6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one

C13H14ClNO4 — CID 82019437

IUPAC6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCOCN1C(=O)C(C)Oc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C13H14ClNO4/c1-8-13(17)15(7-18-2)10-5-9(11(16)6-14)3-4-12(10)19-8/h3-5,8H,6-7H2,1-2H3
InChIKeyMPCSYMKOVKREBN-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.83
Rot. Bonds4

About 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one

6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82019437) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID82019437
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCOCN1C(=O)C(C)Oc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C13H14ClNO4/c1-8-13(17)15(7-18-2)10-5-9(11(16)6-14)3-4-12(10)19-8/h3-5,8H,6-7H2,1-2H3
InChIKeyMPCSYMKOVKREBN-UHFFFAOYSA-N
XLogP1.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-methoxy-N-methylacetamide
CID 84568995
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 82019497
2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340754
(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 51686538

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one (CID 82019437) is 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one is COCN1C(=O)C(C)Oc2ccc(C(=O)CCl)cc21.
What is the InChIKey of 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is MPCSYMKOVKREBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-8-13(17)15(7-18-2)10-5-9(11(16)6-14)3-4-12(10)19-8/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one?
6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 283.71 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82019437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).