ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate

C10H11NO2 — CID 18431109

IUPACethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(C#N)C=CC=CC1
InChIInChI=1S/C10H11NO2/c1-2-13-9(12)10(8-11)6-4-3-5-7-10/h3-6H,2,7H2,1H3
InChIKeyKNMUFJCSSFBMJU-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.58
Rot. Bonds2

About ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate

ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate (PubChem CID 18431109) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate
PubChem CID18431109
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Nameethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(C#N)C=CC=CC1
InChIInChI=1S/C10H11NO2/c1-2-13-9(12)10(8-11)6-4-3-5-7-10/h3-6H,2,7H2,1H3
InChIKeyKNMUFJCSSFBMJU-UHFFFAOYSA-N
XLogP1.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate (CID 18431109) is ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(C#N)C=CC=CC1.
What is the InChIKey of ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is KNMUFJCSSFBMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-13-9(12)10(8-11)6-4-3-5-7-10/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate?
ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 177.20 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyanocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 18431109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).