1-methoxypyrrole-2,5-diimine

C5H7N3O — CID 58715707

IUPAC1-methoxypyrrole-2,5-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])N1OC
InChIInChI=1S/C5H7N3O/c1-9-8-4(6)2-3-5(8)7/h2-3,6-7H,1H3/b6-4+,7-5+
InChIKeyOHXBUIHWGNTNKO-YDFGWWAZSA-N
MW125.13 g/mol
LogP0.37
Rot. Bonds1

About 1-methoxypyrrole-2,5-diimine

1-methoxypyrrole-2,5-diimine (PubChem CID 58715707) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-methoxypyrrole-2,5-diimine.

Molecular Properties

Compound Name1-methoxypyrrole-2,5-diimine
PubChem CID58715707
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-methoxypyrrole-2,5-diimine
SMILES[H]/N=C1\C=C/C(=N\[H])N1OC
InChIInChI=1S/C5H7N3O/c1-9-8-4(6)2-3-5(8)7/h2-3,6-7H,1H3/b6-4+,7-5+
InChIKeyOHXBUIHWGNTNKO-YDFGWWAZSA-N
XLogP0.37
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypyrrole-2,5-diimine?
The IUPAC name of 1-methoxypyrrole-2,5-diimine (CID 58715707) is 1-methoxypyrrole-2,5-diimine.
What is the SMILES notation for 1-methoxypyrrole-2,5-diimine?
The canonical SMILES for 1-methoxypyrrole-2,5-diimine is [H]/N=C1\C=C/C(=N\[H])N1OC.
What is the InChIKey of 1-methoxypyrrole-2,5-diimine?
The InChIKey is OHXBUIHWGNTNKO-YDFGWWAZSA-N. The full InChI is InChI=1S/C5H7N3O/c1-9-8-4(6)2-3-5(8)7/h2-3,6-7H,1H3/b6-4+,7-5+.
What are the key properties of 1-methoxypyrrole-2,5-diimine?
1-methoxypyrrole-2,5-diimine has a molecular weight of 125.13 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypyrrole-2,5-diimine is sourced from PubChem (CID 58715707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).