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

C16H18ClN3O3 — CID 54419594

IUPACpropan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
SMILESCCNC(=O)c1cccc(/N=C/C(C#N)C(=O)OC(C)C)c1Cl
InChIInChI=1S/C16H18ClN3O3/c1-4-19-15(21)12-6-5-7-13(14(12)17)20-9-11(8-18)16(22)23-10(2)3/h5-7,9-11H,4H2,1-3H3,(H,19,21)/b20-9+
InChIKeyVZVUKWXRKZHTIQ-AWQFTUOYSA-N
MW335.79 g/mol
LogP2.88
Rot. Bonds6

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

propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate (PubChem CID 54419594) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
PubChem CID54419594
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Namepropan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate
SMILESCCNC(=O)c1cccc(/N=C/C(C#N)C(=O)OC(C)C)c1Cl
InChIInChI=1S/C16H18ClN3O3/c1-4-19-15(21)12-6-5-7-13(14(12)17)20-9-11(8-18)16(22)23-10(2)3/h5-7,9-11H,4H2,1-3H3,(H,19,21)/b20-9+
InChIKeyVZVUKWXRKZHTIQ-AWQFTUOYSA-N
XLogP2.88
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate?
The IUPAC name of propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate (CID 54419594) is propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate.
What is the SMILES notation for propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate?
The canonical SMILES for propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate is CCNC(=O)c1cccc(/N=C/C(C#N)C(=O)OC(C)C)c1Cl.
What is the InChIKey of propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate?
The InChIKey is VZVUKWXRKZHTIQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-4-19-15(21)12-6-5-7-13(14(12)17)20-9-11(8-18)16(22)23-10(2)3/h5-7,9-11H,4H2,1-3H3,(H,19,21)/b20-9+.
What are the key properties of propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate?
propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate has a molecular weight of 335.79 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-chloro-3-(ethylcarbamoyl)phenyl]imino-2-cyanopropanoate is sourced from PubChem (CID 54419594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).