methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate

C8H8N2O2 — CID 89322291

IUPACmethyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=CC(C(=O)OC)=C\C1=N/[H]
InChIInChI=1S/C8H8N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3/b9-6+,10-7+
InChIKeyIKUAWCSOMXVOFO-KZZDLZNXSA-N
MW164.16 g/mol
LogP0.70
Rot. Bonds1

About methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate

methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 89322291) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate
PubChem CID89322291
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Namemethyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=CC(C(=O)OC)=C\C1=N/[H]
InChIInChI=1S/C8H8N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3/b9-6+,10-7+
InChIKeyIKUAWCSOMXVOFO-KZZDLZNXSA-N
XLogP0.70
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate (CID 89322291) is methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate is [H]/N=C1\C=CC(C(=O)OC)=C\C1=N/[H].
What is the InChIKey of methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is IKUAWCSOMXVOFO-KZZDLZNXSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3/b9-6+,10-7+.
What are the key properties of methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate?
methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 164.16 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 89322291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).