ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate

C10H13NO2 — CID 13350800

IUPACethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)CC1C#N
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)8-4-7(2)9(5-8)6-11/h8-9H,2-5H2,1H3
InChIKeyVIKSXXOGXURREG-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.66
Rot. Bonds2

About ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate

ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate (PubChem CID 13350800) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate
PubChem CID13350800
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)CC1C#N
InChIInChI=1S/C10H13NO2/c1-3-13-10(12)8-4-7(2)9(5-8)6-11/h8-9H,2-5H2,1H3
InChIKeyVIKSXXOGXURREG-UHFFFAOYSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl 2-cyanooxane-4-carboxylate
CID 141110064
diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate
CID 66938500
ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate
CID 147514526
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate (CID 13350800) is ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate is C=C1CC(C(=O)OCC)CC1C#N.
What is the InChIKey of ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is VIKSXXOGXURREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-13-10(12)8-4-7(2)9(5-8)6-11/h8-9H,2-5H2,1H3.
What are the key properties of ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate?
ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 13350800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).