ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate

C13H12ClNO3 — CID 90548374

IUPACethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C13H12ClNO3/c1-2-18-13(17)12(16)15-8-4-6-10-5-3-7-11(14)9-10/h3,5,7,9H,2,8H2,1H3,(H,15,16)
InChIKeyCSFGFQBAOSEPTH-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.37
Rot. Bonds2

About ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate

ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate (PubChem CID 90548374) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
PubChem CID90548374
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Nameethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C13H12ClNO3/c1-2-18-13(17)12(16)15-8-4-6-10-5-3-7-11(14)9-10/h3,5,7,9H,2,8H2,1H3,(H,15,16)
InChIKeyCSFGFQBAOSEPTH-UHFFFAOYSA-N
XLogP1.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate 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

2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548409
(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide
CID 97252215
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548408
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
CID 90552831
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-cyclopentylacetamide
CID 90548372
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea
CID 90552806
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
CID 90548466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate (CID 90548374) is ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate is CCOC(=O)C(=O)NCC#Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate?
The InChIKey is CSFGFQBAOSEPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-18-13(17)12(16)15-8-4-6-10-5-3-7-11(14)9-10/h3,5,7,9H,2,8H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate?
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate has a molecular weight of 265.70 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate is sourced from PubChem (CID 90548374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).