ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate

C12H14ClNO3 — CID 20731813

IUPACethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate
SMILESCCOC(=O)C(Cl)C1Nc2ccc(C)cc2O1
InChIInChI=1S/C12H14ClNO3/c1-3-16-12(15)10(13)11-14-8-5-4-7(2)6-9(8)17-11/h4-6,10-11,14H,3H2,1-2H3
InChIKeyFDQPQTYJZFNFKY-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.30
Rot. Bonds3

About ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate

ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate (PubChem CID 20731813) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate
PubChem CID20731813
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate
SMILESCCOC(=O)C(Cl)C1Nc2ccc(C)cc2O1
InChIInChI=1S/C12H14ClNO3/c1-3-16-12(15)10(13)11-14-8-5-4-7(2)6-9(8)17-11/h4-6,10-11,14H,3H2,1-2H3
InChIKeyFDQPQTYJZFNFKY-UHFFFAOYSA-N
XLogP2.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)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

ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715845
diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate
CID 11426740
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
N-[4-[(2R)-6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 6929907
ethyl 2-chloro-2-(6-methylnaphthalen-2-yl)acetate
CID 116863158
ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 18788380
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
2-ethyl-7-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825575
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl 2-(6-methyl-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 123645338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate?
The IUPAC name of ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate (CID 20731813) is ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate?
The canonical SMILES for ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate is CCOC(=O)C(Cl)C1Nc2ccc(C)cc2O1.
What is the InChIKey of ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate?
The InChIKey is FDQPQTYJZFNFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-3-16-12(15)10(13)11-14-8-5-4-7(2)6-9(8)17-11/h4-6,10-11,14H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate?
ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate has a molecular weight of 255.70 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate is sourced from PubChem (CID 20731813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).