ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate

C15H16ClN3O3 — CID 54079986

IUPACethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1c(C)cc(Cl)cc1C
InChIInChI=1S/C15H16ClN3O3/c1-4-22-15(21)19-14(20)11(7-17)8-18-13-9(2)5-12(16)6-10(13)3/h5-6,8,11H,4H2,1-3H3,(H,19,20,21)/b18-8+
InChIKeyMMKNKEBLYIKGOX-QGMBQPNBSA-N
MW321.76 g/mol
LogP3.07
Rot. Bonds4

About ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate

ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate (PubChem CID 54079986) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate
PubChem CID54079986
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nameethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1c(C)cc(Cl)cc1C
InChIInChI=1S/C15H16ClN3O3/c1-4-22-15(21)19-14(20)11(7-17)8-18-13-9(2)5-12(16)6-10(13)3/h5-6,8,11H,4H2,1-3H3,(H,19,20,21)/b18-8+
InChIKeyMMKNKEBLYIKGOX-QGMBQPNBSA-N
XLogP3.07
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.07
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 ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate?
The IUPAC name of ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate (CID 54079986) is ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate.
What is the SMILES notation for ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate?
The canonical SMILES for ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate is CCOC(=O)NC(=O)C(C#N)/C=N/c1c(C)cc(Cl)cc1C.
What is the InChIKey of ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate?
The InChIKey is MMKNKEBLYIKGOX-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-4-22-15(21)19-14(20)11(7-17)8-18-13-9(2)5-12(16)6-10(13)3/h5-6,8,11H,4H2,1-3H3,(H,19,20,21)/b18-8+.
What are the key properties of ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate?
ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate has a molecular weight of 321.76 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(4-chloro-2,6-dimethylphenyl)imino-2-cyanopropanoyl]carbamate is sourced from PubChem (CID 54079986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).