dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate

C10H11NO4 — CID 13061094

IUPACdimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC=CC1(C#N)C(=O)OC
InChIInChI=1S/C10H11NO4/c1-14-8(12)7-4-3-5-10(7,6-11)9(13)15-2/h3,5,7H,4H2,1-2H3
InChIKeyCJVSPOPBZOOZQE-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.42
Rot. Bonds2

About dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate

dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate (PubChem CID 13061094) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate
PubChem CID13061094
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namedimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC=CC1(C#N)C(=O)OC
InChIInChI=1S/C10H11NO4/c1-14-8(12)7-4-3-5-10(7,6-11)9(13)15-2/h3,5,7H,4H2,1-2H3
InChIKeyCJVSPOPBZOOZQE-UHFFFAOYSA-N
XLogP0.42
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
CID 10471938
dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 548816
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid
CID 14189885
methyl 3-cyanocyclobutane-1-carboxylate
CID 73425273
methyl 2-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2-carboxylate
CID 12585895
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164
cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate
CID 58826450

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate (CID 13061094) is dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate is COC(=O)C1CC=CC1(C#N)C(=O)OC.
What is the InChIKey of dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate?
The InChIKey is CJVSPOPBZOOZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-14-8(12)7-4-3-5-10(7,6-11)9(13)15-2/h3,5,7H,4H2,1-2H3.
What are the key properties of dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate?
dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate has a molecular weight of 209.20 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 13061094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).