ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate

C11H17NO2 — CID 141037978

IUPACethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(N(C)C)C=CC=CC1
InChIInChI=1S/C11H17NO2/c1-4-14-10(13)11(12(2)3)8-6-5-7-9-11/h5-8H,4,9H2,1-3H3
InChIKeyJNSARFHFLDOJBT-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.37
Rot. Bonds3

About ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate

ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 141037978) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate
PubChem CID141037978
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(N(C)C)C=CC=CC1
InChIInChI=1S/C11H17NO2/c1-4-14-10(13)11(12(2)3)8-6-5-7-9-11/h5-8H,4,9H2,1-3H3
InChIKeyJNSARFHFLDOJBT-UHFFFAOYSA-N
XLogP1.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate (CID 141037978) is ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(N(C)C)C=CC=CC1.
What is the InChIKey of ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is JNSARFHFLDOJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-14-10(13)11(12(2)3)8-6-5-7-9-11/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate?
ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141037978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).