5-methoxy-3,4-dihydropyrrol-2-imine

C5H8N2O — CID 135045116

IUPAC5-methoxy-3,4-dihydropyrrol-2-imine
SMILES[H]/N=C1\CCC(OC)=N1
InChIInChI=1S/C5H8N2O/c1-8-5-3-2-4(6)7-5/h6H,2-3H2,1H3/b6-4+
InChIKeyNTCAJTQOUZAJFD-GQCTYLIASA-N
MW112.13 g/mol
LogP0.80
Rot. Bonds

About 5-methoxy-3,4-dihydropyrrol-2-imine

5-methoxy-3,4-dihydropyrrol-2-imine (PubChem CID 135045116) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 5-methoxy-3,4-dihydropyrrol-2-imine.

Molecular Properties

Compound Name5-methoxy-3,4-dihydropyrrol-2-imine
PubChem CID135045116
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name5-methoxy-3,4-dihydropyrrol-2-imine
SMILES[H]/N=C1\CCC(OC)=N1
InChIInChI=1S/C5H8N2O/c1-8-5-3-2-4(6)7-5/h6H,2-3H2,1H3/b6-4+
InChIKeyNTCAJTQOUZAJFD-GQCTYLIASA-N
XLogP0.80
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxy-3,4-dihydropyrrol-2-imine?
The IUPAC name of 5-methoxy-3,4-dihydropyrrol-2-imine (CID 135045116) is 5-methoxy-3,4-dihydropyrrol-2-imine.
What is the SMILES notation for 5-methoxy-3,4-dihydropyrrol-2-imine?
The canonical SMILES for 5-methoxy-3,4-dihydropyrrol-2-imine is [H]/N=C1\CCC(OC)=N1.
What is the InChIKey of 5-methoxy-3,4-dihydropyrrol-2-imine?
The InChIKey is NTCAJTQOUZAJFD-GQCTYLIASA-N. The full InChI is InChI=1S/C5H8N2O/c1-8-5-3-2-4(6)7-5/h6H,2-3H2,1H3/b6-4+.
What are the key properties of 5-methoxy-3,4-dihydropyrrol-2-imine?
5-methoxy-3,4-dihydropyrrol-2-imine has a molecular weight of 112.13 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,4-dihydropyrrol-2-imine is sourced from PubChem (CID 135045116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).