diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate

C14H16ClNO4 — CID 134859938

IUPACdiethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate
SMILES[H]/N=C(\c1ccccc1)C(Cl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H16ClNO4/c1-3-19-12(17)14(15,13(18)20-4-2)11(16)10-8-6-5-7-9-10/h5-9,16H,3-4H2,1-2H3/b16-11+
InChIKeyWAGOMSKCRJIHLC-LFIBNONCSA-N
MW297.74 g/mol
LogP2.16
Rot. Bonds6

About diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate

diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate (PubChem CID 134859938) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate.

Molecular Properties

Compound Namediethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate
PubChem CID134859938
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Namediethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate
SMILES[H]/N=C(\c1ccccc1)C(Cl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H16ClNO4/c1-3-19-12(17)14(15,13(18)20-4-2)11(16)10-8-6-5-7-9-10/h5-9,16H,3-4H2,1-2H3/b16-11+
InChIKeyWAGOMSKCRJIHLC-LFIBNONCSA-N
XLogP2.16
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate 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 (Z)-2,2,6-trichloro-4-phenylhex-4-enoate
CID 56958103
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
chloroethane;ethyl benzoate
CID 91175503
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
CID 158970570
CID 158970570
diphenylmethanimine;ethyl acetate
CID 174383582

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate?
The IUPAC name of diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate (CID 134859938) is diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate.
What is the SMILES notation for diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate?
The canonical SMILES for diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate is [H]/N=C(\c1ccccc1)C(Cl)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate?
The InChIKey is WAGOMSKCRJIHLC-LFIBNONCSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-3-19-12(17)14(15,13(18)20-4-2)11(16)10-8-6-5-7-9-10/h5-9,16H,3-4H2,1-2H3/b16-11+.
What are the key properties of diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate?
diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate has a molecular weight of 297.74 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(benzenecarboximidoyl)-2-chloropropanedioate is sourced from PubChem (CID 134859938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).