ethyl N-(2,2-dicyanoethylidene)carbamate

C7H7N3O2 — CID 91328166

IUPACethyl N-(2,2-dicyanoethylidene)carbamate
SMILESCCOC(=O)N=CC(C#N)C#N
InChIInChI=1S/C7H7N3O2/c1-2-12-7(11)10-5-6(3-8)4-9/h5-6H,2H2,1H3
InChIKeyMCTJAFJYCCXXCH-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.88
Rot. Bonds2

About ethyl N-(2,2-dicyanoethylidene)carbamate

ethyl N-(2,2-dicyanoethylidene)carbamate (PubChem CID 91328166) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is ethyl N-(2,2-dicyanoethylidene)carbamate.

Molecular Properties

Compound Nameethyl N-(2,2-dicyanoethylidene)carbamate
PubChem CID91328166
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Nameethyl N-(2,2-dicyanoethylidene)carbamate
SMILESCCOC(=O)N=CC(C#N)C#N
InChIInChI=1S/C7H7N3O2/c1-2-12-7(11)10-5-6(3-8)4-9/h5-6H,2H2,1H3
InChIKeyMCTJAFJYCCXXCH-UHFFFAOYSA-N
XLogP0.88
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (NE)-N-(2-methylpropylidene)carbamate
CID 87149029
ethyl N-(2-cyanoethylidene)carbamate
CID 90733859
ethyl N-(2-methylpropylidene)carbamate
CID 56617739
2-methylpropyl N-ethylidenecarbamate
CID 123386194

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,2-dicyanoethylidene)carbamate?
The IUPAC name of ethyl N-(2,2-dicyanoethylidene)carbamate (CID 91328166) is ethyl N-(2,2-dicyanoethylidene)carbamate.
What is the SMILES notation for ethyl N-(2,2-dicyanoethylidene)carbamate?
The canonical SMILES for ethyl N-(2,2-dicyanoethylidene)carbamate is CCOC(=O)N=CC(C#N)C#N.
What is the InChIKey of ethyl N-(2,2-dicyanoethylidene)carbamate?
The InChIKey is MCTJAFJYCCXXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-2-12-7(11)10-5-6(3-8)4-9/h5-6H,2H2,1H3.
What are the key properties of ethyl N-(2,2-dicyanoethylidene)carbamate?
ethyl N-(2,2-dicyanoethylidene)carbamate has a molecular weight of 165.15 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,2-dicyanoethylidene)carbamate is sourced from PubChem (CID 91328166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).