ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate

C9H12N2O2 — CID 69037044

IUPACethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC/C(=C/C#N)C1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)11-6-4-8(7-11)3-5-10/h3H,2,4,6-7H2,1H3/b8-3-
InChIKeyAWNCFXQKBNIQDD-BAQGIRSFSA-N
MW180.21 g/mol
LogP1.30
Rot. Bonds1

About ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate

ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate (PubChem CID 69037044) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate
PubChem CID69037044
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Nameethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC/C(=C/C#N)C1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)11-6-4-8(7-11)3-5-10/h3H,2,4,6-7H2,1H3/b8-3-
InChIKeyAWNCFXQKBNIQDD-BAQGIRSFSA-N
XLogP1.30
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
ethyl (3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]pyrrolidine-1-carboxylate
CID 155550069
2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile
CID 90459366
ethyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 71434528
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
ethyl (3E)-3-(dimethylaminomethylidene)-4-oxopiperidine-1-carboxylate
CID 68704855
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 106316934
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
ethyl 4-(2,2-dicyanoethenyl)piperazine-1-carboxylate
CID 110190559
ethyl 4-bromo-3-oxopiperidine-1-carboxylate
CID 117273087
ethyl azetidine-1-carboxylate
CID 14088501

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate (CID 69037044) is ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate is CCOC(=O)N1CC/C(=C/C#N)C1.
What is the InChIKey of ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate?
The InChIKey is AWNCFXQKBNIQDD-BAQGIRSFSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-13-9(12)11-6-4-8(7-11)3-5-10/h3H,2,4,6-7H2,1H3/b8-3-.
What are the key properties of ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate?
ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69037044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).