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

C8H9NO2 — CID 70547434

IUPACmethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\CC=CC=C1C(=O)OC
InChIInChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-4,9H,5H2,1H3/b9-7+
InChIKeyVSPBANWYNIHXCE-VQHVLOKHSA-N
MW151.16 g/mol
LogP1.07
Rot. Bonds1

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

methyl 6-iminocyclohexa-1,3-diene-1-carboxylate (PubChem CID 70547434) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is methyl 6-iminocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
PubChem CID70547434
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namemethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\CC=CC=C1C(=O)OC
InChIInChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-4,9H,5H2,1H3/b9-7+
InChIKeyVSPBANWYNIHXCE-VQHVLOKHSA-N
XLogP1.07
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.07
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 (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
CID 144524458
Methoxycarbonyl-o-benzoquinone diimine
CID 129738302
Iminoperbenzoic acid
CID 129820004
Methyl 2-oxobenzimidazole-4-carboxylate
CID 53852123
Methyl 4-aminooxyiminocyclohexa-1,5-diene-1-carboxylate
CID 53918569
Methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate
CID 54221646
Methyl 3-bromo-6-iminocyclohexa-1,3-diene-1-carboxylate
CID 67613523
Ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70392857
Ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
CID 70392858
Methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70547433
Butanoyl 6-hydroxyiminocyclohexa-1,3-diene-1-carboxylate
CID 88397588
Pent-4-enoyl 6-hydroxyiminocyclohexa-1,3-diene-1-carboxylate
CID 88482883

Frequently Asked Questions

What is the IUPAC name of methyl 6-iminocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 6-iminocyclohexa-1,3-diene-1-carboxylate (CID 70547434) is methyl 6-iminocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 6-iminocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 6-iminocyclohexa-1,3-diene-1-carboxylate is [H]/N=C1\CC=CC=C1C(=O)OC.
What is the InChIKey of methyl 6-iminocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is VSPBANWYNIHXCE-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-4,9H,5H2,1H3/b9-7+.
What are the key properties of methyl 6-iminocyclohexa-1,3-diene-1-carboxylate?
methyl 6-iminocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 151.16 g/mol, XLogP of 1.07, 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 is sourced from PubChem (CID 70547434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).