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

C9H12ClNO2 — CID 70392857

IUPACethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C1\CC=CC=C1C(=O)OCC
InChIInChI=1S/C9H11NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8(7)10;/h3-5,10H,2,6H2,1H3;1H/b10-8+;
InChIKeyLBKCNWDUUUQTFK-VRTOBVRTSA-N
MW201.65 g/mol
LogP1.88
Rot. Bonds2

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

ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride (PubChem CID 70392857) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
PubChem CID70392857
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Nameethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C1\CC=CC=C1C(=O)OCC
InChIInChI=1S/C9H11NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8(7)10;/h3-5,10H,2,6H2,1H3;1H/b10-8+;
InChIKeyLBKCNWDUUUQTFK-VRTOBVRTSA-N
XLogP1.88
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride (CID 70392857) is ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride is Cl.[H]/N=C1\CC=CC=C1C(=O)OCC.
What is the InChIKey of ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
The InChIKey is LBKCNWDUUUQTFK-VRTOBVRTSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8(7)10;/h3-5,10H,2,6H2,1H3;1H/b10-8+;.
What are the key properties of ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride has a molecular weight of 201.65 g/mol, XLogP of 1.88, 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;hydrochloride is sourced from PubChem (CID 70392857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).