ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate

C15H17N3O3 — CID 54174806

IUPACethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1c(C)cccc1C
InChIInChI=1S/C15H17N3O3/c1-4-21-15(20)18-14(19)12(8-16)9-17-13-10(2)6-5-7-11(13)3/h5-7,9,12H,4H2,1-3H3,(H,18,19,20)/b17-9+
InChIKeyOXNUDZNEFMNJTN-RQZCQDPDSA-N
MW287.32 g/mol
LogP2.42
Rot. Bonds4

About ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate

ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate (PubChem CID 54174806) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate
PubChem CID54174806
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1c(C)cccc1C
InChIInChI=1S/C15H17N3O3/c1-4-21-15(20)18-14(19)12(8-16)9-17-13-10(2)6-5-7-11(13)3/h5-7,9,12H,4H2,1-3H3,(H,18,19,20)/b17-9+
InChIKeyOXNUDZNEFMNJTN-RQZCQDPDSA-N
XLogP2.42
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.42
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-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate (CID 54174806) is ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate is CCOC(=O)NC(=O)C(C#N)/C=N/c1c(C)cccc1C.
What is the InChIKey of ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate?
The InChIKey is OXNUDZNEFMNJTN-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-4-21-15(20)18-14(19)12(8-16)9-17-13-10(2)6-5-7-11(13)3/h5-7,9,12H,4H2,1-3H3,(H,18,19,20)/b17-9+.
What are the key properties of ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate?
ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate has a molecular weight of 287.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-3-(2,6-dimethylphenyl)iminopropanoyl]carbamate is sourced from PubChem (CID 54174806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).