ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate

C10H16ClNO3 — CID 140570585

IUPACethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(/C=N/OCl)CC1
InChIInChI=1S/C10H16ClNO3/c1-2-14-10(13)9-5-3-8(4-6-9)7-12-15-11/h7-9H,2-6H2,1H3/b12-7+
InChIKeyQQVIMJNFMGLQCT-KPKJPENVSA-N
MW233.69 g/mol
LogP2.51
Rot. Bonds4

About ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate

ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate (PubChem CID 140570585) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate
PubChem CID140570585
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Nameethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(/C=N/OCl)CC1
InChIInChI=1S/C10H16ClNO3/c1-2-14-10(13)9-5-3-8(4-6-9)7-12-15-11/h7-9H,2-6H2,1H3/b12-7+
InChIKeyQQVIMJNFMGLQCT-KPKJPENVSA-N
XLogP2.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-chlorocyclohexane-1-carboxylate
CID 44558677
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
ethyl 4-(4-ethenylcyclohexyl)cyclohexane-1-carboxylate
CID 89302696
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
CID 148815962
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 4-deuterio-4-(trideuteriomethyl)cyclohexane-1-carboxylate
CID 89113867
ethyl 4-(methylaminomethyl)cyclohexane-1-carboxylate
CID 20757661
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
CID 161494785

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate (CID 140570585) is ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(/C=N/OCl)CC1.
What is the InChIKey of ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate?
The InChIKey is QQVIMJNFMGLQCT-KPKJPENVSA-N. The full InChI is InChI=1S/C10H16ClNO3/c1-2-14-10(13)9-5-3-8(4-6-9)7-12-15-11/h7-9H,2-6H2,1H3/b12-7+.
What are the key properties of ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate?
ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate has a molecular weight of 233.69 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-chlorooxyiminomethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140570585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).