5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine

C12H13N3O — CID 166105355

IUPAC5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine
SMILES[H]/N=C1\C=C(c2ccccc2OC)N(C)\C1=N\[H]
InChIInChI=1S/C12H13N3O/c1-15-10(7-9(13)12(15)14)8-5-3-4-6-11(8)16-2/h3-7,13-14H,1-2H3/b13-9+,14-12+
InChIKeyLNMIGJRCKLSQSK-IHJNGOQESA-N
MW215.26 g/mol
LogP1.98
Rot. Bonds2

About 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine

5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine (PubChem CID 166105355) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine
PubChem CID166105355
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine
SMILES[H]/N=C1\C=C(c2ccccc2OC)N(C)\C1=N\[H]
InChIInChI=1S/C12H13N3O/c1-15-10(7-9(13)12(15)14)8-5-3-4-6-11(8)16-2/h3-7,13-14H,1-2H3/b13-9+,14-12+
InChIKeyLNMIGJRCKLSQSK-IHJNGOQESA-N
XLogP1.98
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.98
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 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine?
The IUPAC name of 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine (CID 166105355) is 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine.
What is the SMILES notation for 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine?
The canonical SMILES for 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine is [H]/N=C1\C=C(c2ccccc2OC)N(C)\C1=N\[H].
What is the InChIKey of 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine?
The InChIKey is LNMIGJRCKLSQSK-IHJNGOQESA-N. The full InChI is InChI=1S/C12H13N3O/c1-15-10(7-9(13)12(15)14)8-5-3-4-6-11(8)16-2/h3-7,13-14H,1-2H3/b13-9+,14-12+.
What are the key properties of 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine?
5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine has a molecular weight of 215.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine is sourced from PubChem (CID 166105355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).