ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate

C9H11NO2 — CID 70392858

IUPACethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\CC=CC=C1C(=O)OCC
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-5,10H,2,6H2,1H3/b10-8+
InChIKeyHSPUCACHGLCWRD-CSKARUKUSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds2

About ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate

ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate (PubChem CID 70392858) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
PubChem CID70392858
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\CC=CC=C1C(=O)OCC
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-5,10H,2,6H2,1H3/b10-8+
InChIKeyHSPUCACHGLCWRD-CSKARUKUSA-N
XLogP1.46
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate (CID 70392858) is ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate is [H]/N=C1\CC=CC=C1C(=O)OCC.
What is the InChIKey of ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HSPUCACHGLCWRD-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-5,10H,2,6H2,1H3/b10-8+.
What are the key properties of ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate?
ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 70392858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).