methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate

C12H10ClNO4 — CID 84817968

IUPACmethyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate
SMILESCOC(=O)/C=C1/C(=O)Oc2ccc(Cl)cc2N1C
InChIInChI=1S/C12H10ClNO4/c1-14-8-5-7(13)3-4-10(8)18-12(16)9(14)6-11(15)17-2/h3-6H,1-2H3/b9-6-
InChIKeyZDOGZZNDJQTSLG-TWGQIWQCSA-N
MW267.67 g/mol
LogP1.75
Rot. Bonds1

About methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate

methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate (PubChem CID 84817968) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate
PubChem CID84817968
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Namemethyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate
SMILESCOC(=O)/C=C1/C(=O)Oc2ccc(Cl)cc2N1C
InChIInChI=1S/C12H10ClNO4/c1-14-8-5-7(13)3-4-10(8)18-12(16)9(14)6-11(15)17-2/h3-6H,1-2H3/b9-6-
InChIKeyZDOGZZNDJQTSLG-TWGQIWQCSA-N
XLogP1.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid
CID 2757392
2-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
CID 535625
4-(2-Chloro-10h-Phenoxazin-10-Yl)-N,N-Diethylbutan-1-Amine
CID 10521421
methyl (6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3163338
Ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3240998
6-Cl-4-Val-D-DIBOA
CID 46183858
ethyl (6-chloro-2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3241525
4-(6-chloro-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-4-oxobutanoic acid
CID 3244119
6-Chloro-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 757887
methyl (2Z)-2-(2-oxo-4H-1,4-benzoxazin-3-ylidene)acetate
CID 5917788
3-(6-Chloro-2-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propane-1,2-diyl diacetate
CID 3040335
2H-1,4-Benzoxazin-3(4H)-one, 4-(2,3-bis(acetyloxy)propyl)-6-chloro-2-ethyl-
CID 3040336

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate (CID 84817968) is methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate is COC(=O)/C=C1/C(=O)Oc2ccc(Cl)cc2N1C.
What is the InChIKey of methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate?
The InChIKey is ZDOGZZNDJQTSLG-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-14-8-5-7(13)3-4-10(8)18-12(16)9(14)6-11(15)17-2/h3-6H,1-2H3/b9-6-.
What are the key properties of methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate?
methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate has a molecular weight of 267.67 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(6-chloro-4-methyl-2-oxo-1,4-benzoxazin-3-ylidene)acetate is sourced from PubChem (CID 84817968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).