ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate

C15H17N3O4 — CID 54392282

IUPACethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(OC)cc1C
InChIInChI=1S/C15H17N3O4/c1-4-22-15(20)18-14(19)11(8-16)9-17-13-6-5-12(21-3)7-10(13)2/h5-7,9,11H,4H2,1-3H3,(H,18,19,20)/b17-9+
InChIKeyVHMHYMQOLACKEP-RQZCQDPDSA-N
MW303.32 g/mol
LogP2.12
Rot. Bonds5

About ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate

ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate (PubChem CID 54392282) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate
PubChem CID54392282
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(OC)cc1C
InChIInChI=1S/C15H17N3O4/c1-4-22-15(20)18-14(19)11(8-16)9-17-13-6-5-12(21-3)7-10(13)2/h5-7,9,11H,4H2,1-3H3,(H,18,19,20)/b17-9+
InChIKeyVHMHYMQOLACKEP-RQZCQDPDSA-N
XLogP2.12
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate (CID 54392282) is ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate is CCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(OC)cc1C.
What is the InChIKey of ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate?
The InChIKey is VHMHYMQOLACKEP-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-4-22-15(20)18-14(19)11(8-16)9-17-13-6-5-12(21-3)7-10(13)2/h5-7,9,11H,4H2,1-3H3,(H,18,19,20)/b17-9+.
What are the key properties of ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate?
ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate has a molecular weight of 303.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-3-(4-methoxy-2-methylphenyl)iminopropanoyl]carbamate is sourced from PubChem (CID 54392282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).