ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride

C13H20ClNO4 — CID 142756188

IUPACethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(OC(C)C)CC(=NOC)C=C1.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-5-17-13(15)11-7-6-10(14-16-4)8-12(11)18-9(2)3;/h6-7,9H,5,8H2,1-4H3;1H
InChIKeyNZYQNKFJNVSXQD-UHFFFAOYSA-N
MW289.76 g/mol
LogP2.61
Rot. Bonds5

About ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride

ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride (PubChem CID 142756188) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride
PubChem CID142756188
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Nameethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(OC(C)C)CC(=NOC)C=C1.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-5-17-13(15)11-7-6-10(14-16-4)8-12(11)18-9(2)3;/h6-7,9H,5,8H2,1-4H3;1H
InChIKeyNZYQNKFJNVSXQD-UHFFFAOYSA-N
XLogP2.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
CID 142756194
ethyl (3Z,4Z)-3-[(Z)-but-2-enylidene]-4-hydroxyimino-5-methoxycyclohexa-1,5-diene-1-carboxylate
CID 122521217
3-(1-allyloxyaminopropylidene)-6-ethyl-3,4-dihydro-2H-pyrane-2,4-dione
CID 136230272
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 136469021
Ethyl 2-ethoxy-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 142756190
2-Ethoxy-4-methoxyiminocyclohexa-1,5-diene-1-carboxylic acid
CID 142756192
Ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 142756193
6-ethyl-3-(C-ethyl-N-propan-2-yloxycarbonimidoyl)-4-hydroxypyran-2-one
CID 173457584
3-(N-ethoxy-C-methylcarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
CID 173457726
3-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-4-hydroxy-6-propylpyran-2-one
CID 173457918
6-ethyl-4-hydroxy-3-(C-methyl-N-prop-2-enoxycarbonimidoyl)pyran-2-one
CID 173457919
6-ethyl-3-[(Z)-C-ethyl-N-prop-2-enoxycarbonimidoyl]-4-hydroxypyran-2-one
CID 135583518

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride (CID 142756188) is ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride is CCOC(=O)C1=C(OC(C)C)CC(=NOC)C=C1.Cl.
What is the InChIKey of ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride?
The InChIKey is NZYQNKFJNVSXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4.ClH/c1-5-17-13(15)11-7-6-10(14-16-4)8-12(11)18-9(2)3;/h6-7,9H,5,8H2,1-4H3;1H.
What are the key properties of ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride?
ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxyimino-2-propan-2-yloxycyclohexa-1,5-diene-1-carboxylate;hydrochloride is sourced from PubChem (CID 142756188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).