methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate

C14H21NO2 — CID 174407472

IUPACmethyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate
SMILESC=CNC1=CC(CC)(CC)C(C(=O)OC)C=C1
InChIInChI=1S/C14H21NO2/c1-5-14(6-2)10-11(15-7-3)8-9-12(14)13(16)17-4/h7-10,12,15H,3,5-6H2,1-2,4H3
InChIKeyHROQDEUQUFSBIU-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.77
Rot. Bonds5

About methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate

methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 174407472) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate
PubChem CID174407472
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate
SMILESC=CNC1=CC(CC)(CC)C(C(=O)OC)C=C1
InChIInChI=1S/C14H21NO2/c1-5-14(6-2)10-11(15-7-3)8-9-12(14)13(16)17-4/h7-10,12,15H,3,5-6H2,1-2,4H3
InChIKeyHROQDEUQUFSBIU-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate (CID 174407472) is methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate is C=CNC1=CC(CC)(CC)C(C(=O)OC)C=C1.
What is the InChIKey of methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is HROQDEUQUFSBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-14(6-2)10-11(15-7-3)8-9-12(14)13(16)17-4/h7-10,12,15H,3,5-6H2,1-2,4H3.
What are the key properties of methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate?
methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethenylamino)-6,6-diethylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 174407472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).