ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride

C12H16ClNO2 — CID 175037296

IUPACethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C1\C=CC=C(C(=O)OCC)C1C1CC1
InChIInChI=1S/C12H15NO2.ClH/c1-2-15-12(14)9-4-3-5-10(13)11(9)8-6-7-8;/h3-5,8,11,13H,2,6-7H2,1H3;1H/b13-10+;
InChIKeyIFGVXASNIPRURZ-RSGUCCNWSA-N
MW241.72 g/mol
LogP2.51
Rot. Bonds3

About ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride

ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride (PubChem CID 175037296) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
PubChem CID175037296
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C1\C=CC=C(C(=O)OCC)C1C1CC1
InChIInChI=1S/C12H15NO2.ClH/c1-2-15-12(14)9-4-3-5-10(13)11(9)8-6-7-8;/h3-5,8,11,13H,2,6-7H2,1H3;1H/b13-10+;
InChIKeyIFGVXASNIPRURZ-RSGUCCNWSA-N
XLogP2.51
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.51
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-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride (CID 175037296) is ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride is Cl.[H]/N=C1\C=CC=C(C(=O)OCC)C1C1CC1.
What is the InChIKey of ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
The InChIKey is IFGVXASNIPRURZ-RSGUCCNWSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-2-15-12(14)9-4-3-5-10(13)11(9)8-6-7-8;/h3-5,8,11,13H,2,6-7H2,1H3;1H/b13-10+;.
What are the key properties of ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyclopropyl-5-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride is sourced from PubChem (CID 175037296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).