methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate

C8H10N2O3 — CID 54221646

IUPACmethyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1=NON
InChIInChI=1S/C8H10N2O3/c1-12-8(11)6-4-2-3-5-7(6)10-13-9/h2-4H,5,9H2,1H3
InChIKeyQCZQHKDEWVGVLS-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.29
Rot. Bonds2

About methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate

methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate (PubChem CID 54221646) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate
PubChem CID54221646
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Namemethyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1=NON
InChIInChI=1S/C8H10N2O3/c1-12-8(11)6-4-2-3-5-7(6)10-13-9/h2-4H,5,9H2,1H3
InChIKeyQCZQHKDEWVGVLS-UHFFFAOYSA-N
XLogP0.29
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.29
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate (CID 54221646) is methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CCC1=NON.
What is the InChIKey of methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is QCZQHKDEWVGVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-12-8(11)6-4-2-3-5-7(6)10-13-9/h2-4H,5,9H2,1H3.
What are the key properties of methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate?
methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 182.18 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 54221646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).