ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate

C15H16ClN3O3 — CID 54421409

IUPACethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
SMILESCCNC(=O)c1cccc(/N=C/C(C#N)C(=O)OCC)c1Cl
InChIInChI=1S/C15H16ClN3O3/c1-3-18-14(20)11-6-5-7-12(13(11)16)19-9-10(8-17)15(21)22-4-2/h5-7,9-10H,3-4H2,1-2H3,(H,18,20)/b19-9+
InChIKeyWBBJDLMPSQHSNB-DJKKODMXSA-N
MW321.76 g/mol
LogP2.49
Rot. Bonds6

About ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate

ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate (PubChem CID 54421409) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
PubChem CID54421409
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nameethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
SMILESCCNC(=O)c1cccc(/N=C/C(C#N)C(=O)OCC)c1Cl
InChIInChI=1S/C15H16ClN3O3/c1-3-18-14(20)11-6-5-7-12(13(11)16)19-9-10(8-17)15(21)22-4-2/h5-7,9-10H,3-4H2,1-2H3,(H,18,20)/b19-9+
InChIKeyWBBJDLMPSQHSNB-DJKKODMXSA-N
XLogP2.49
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
CID 54419594
methyl 2-chloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoate
CID 54451890
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
propan-2-yl 2,5-dichloro-3-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
CID 54253675
diethyl 2-[(2-chloro-3-ethoxycarbonylphenyl)iminomethyl]propanedioate
CID 54010189
2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid
CID 54037457
ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
CID 54057218
ethyl 3-[(2-butanoyl-3-oxohexylidene)amino]-2-chlorobenzoate
CID 54195153
2,3-dichloro-N-ethylbenzamide;methane
CID 158305709
ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate
CID 8821600
ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
CID 8812800
ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate
CID 91158228

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate?
The IUPAC name of ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate (CID 54421409) is ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate.
What is the SMILES notation for ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate?
The canonical SMILES for ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate is CCNC(=O)c1cccc(/N=C/C(C#N)C(=O)OCC)c1Cl.
What is the InChIKey of ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate?
The InChIKey is WBBJDLMPSQHSNB-DJKKODMXSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-18-14(20)11-6-5-7-12(13(11)16)19-9-10(8-17)15(21)22-4-2/h5-7,9-10H,3-4H2,1-2H3,(H,18,20)/b19-9+.
What are the key properties of ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate?
ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate has a molecular weight of 321.76 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate is sourced from PubChem (CID 54421409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).