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

C8H10ClNO2 — CID 70547433

IUPACmethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C1\CC=CC=C1C(=O)OC
InChIInChI=1S/C8H9NO2.ClH/c1-11-8(10)6-4-2-3-5-7(6)9;/h2-4,9H,5H2,1H3;1H/b9-7+;
InChIKeyFVFOJYLIAZDERL-BXTVWIJMSA-N
MW187.63 g/mol
LogP1.49
Rot. Bonds1

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

methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride (PubChem CID 70547433) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
PubChem CID70547433
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Namemethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
SMILESCl.[H]/N=C1\CC=CC=C1C(=O)OC
InChIInChI=1S/C8H9NO2.ClH/c1-11-8(10)6-4-2-3-5-7(6)9;/h2-4,9H,5H2,1H3;1H/b9-7+;
InChIKeyFVFOJYLIAZDERL-BXTVWIJMSA-N
XLogP1.49
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate
CID 54495710
2-methoxycyclohexa-2,4-dien-1-imine
CID 68995450
methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate
CID 167443583
6-methylidenecyclohexa-1,3-diene-1-carboperoxoic acid
CID 18957512
2-tert-butylcyclohexa-2,4-dien-1-imine
CID 18786242
methyl 3H-diazepine-7-carboxylate
CID 151590662
(1E)-1-(2-methoxycarbonylcyclopenta-2,4-dien-1-ylidene)ethanolate
CID 54708782
2-oxo-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetic acid
CID 87743018
dimethyl thiazepine-3,4-dicarboxylate
CID 167153741
dimethyl 2-hydroxy-7-methylcyclohepta-1,3,5-triene-1,3-dicarboxylate
CID 143220764
methyl (1E,3E)-cyclotetradeca-1,3-diene-1-carboxylate
CID 10988724
methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate
CID 90935197

Frequently Asked Questions

What is the IUPAC name of methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
The IUPAC name of methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride (CID 70547433) is methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride is Cl.[H]/N=C1\CC=CC=C1C(=O)OC.
What is the InChIKey of methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
The InChIKey is FVFOJYLIAZDERL-BXTVWIJMSA-N. The full InChI is InChI=1S/C8H9NO2.ClH/c1-11-8(10)6-4-2-3-5-7(6)9;/h2-4,9H,5H2,1H3;1H/b9-7+;.
What are the key properties of methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride?
methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride has a molecular weight of 187.63 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride is sourced from PubChem (CID 70547433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).