methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate

C8H9NO3 — CID 87356054

IUPACmethyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(=NO)C=C1
InChIInChI=1S/C8H9NO3/c1-12-8(10)6-2-4-7(9-11)5-3-6/h2-4,11H,5H2,1H3
InChIKeyMYPUERGRMJZMMS-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.88
Rot. Bonds1

About methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate

methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 87356054) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate
PubChem CID87356054
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(=NO)C=C1
InChIInChI=1S/C8H9NO3/c1-12-8(10)6-2-4-7(9-11)5-3-6/h2-4,11H,5H2,1H3
InChIKeyMYPUERGRMJZMMS-UHFFFAOYSA-N
XLogP0.88
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate (CID 87356054) is methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(=NO)C=C1.
What is the InChIKey of methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is MYPUERGRMJZMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-8(10)6-2-4-7(9-11)5-3-6/h2-4,11H,5H2,1H3.
What are the key properties of methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate?
methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 87356054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).