(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate

C11H10ClNO4 — CID 174694741

IUPAC(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate
SMILESCC(=O)Oc1cc(Cl)cc2c1OCC(=O)N2C
InChIInChI=1S/C11H10ClNO4/c1-6(14)17-9-4-7(12)3-8-11(9)16-5-10(15)13(8)2/h3-4H,5H2,1-2H3
InChIKeyVVCPLXDNFPCBQV-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.62
Rot. Bonds1

About (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate

(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate (PubChem CID 174694741) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate.

Molecular Properties

Compound Name(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate
PubChem CID174694741
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate
SMILESCC(=O)Oc1cc(Cl)cc2c1OCC(=O)N2C
InChIInChI=1S/C11H10ClNO4/c1-6(14)17-9-4-7(12)3-8-11(9)16-5-10(15)13(8)2/h3-4H,5H2,1-2H3
InChIKeyVVCPLXDNFPCBQV-UHFFFAOYSA-N
XLogP1.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-amino-6-chloro-4-methyl-1,4-benzoxazin-3-one
CID 75355772
N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 25271862
2-(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 139666301
N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 138474844
6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 139719677
6-bromo-4,7,8-trimethyl-1,4-benzoxazin-3-one
CID 82233498
6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane
CID 142093101
N-(3-chlorophenyl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 110701762
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
methyl 4-methyl-3-oxo-1,4-benzoxazine-8-carboxylate
CID 59153391
N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate?
The IUPAC name of (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate (CID 174694741) is (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate.
What is the SMILES notation for (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate?
The canonical SMILES for (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate is CC(=O)Oc1cc(Cl)cc2c1OCC(=O)N2C.
What is the InChIKey of (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate?
The InChIKey is VVCPLXDNFPCBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-6(14)17-9-4-7(12)3-8-11(9)16-5-10(15)13(8)2/h3-4H,5H2,1-2H3.
What are the key properties of (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate?
(6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate has a molecular weight of 255.66 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methyl-3-oxo-1,4-benzoxazin-8-yl) acetate is sourced from PubChem (CID 174694741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).