1-methyl-3H-pyrrol-2-imine

C5H8N2 — CID 100937012

IUPAC1-methyl-3H-pyrrol-2-imine
SMILES[H]/N=C1\CC=CN1C
InChIInChI=1S/C5H8N2/c1-7-4-2-3-5(7)6/h2,4,6H,3H2,1H3/b6-5+
InChIKeyHAWWUZJOTMLKNG-AATRIKPKSA-N
MW96.13 g/mol
LogP0.81
Rot. Bonds

About 1-methyl-3H-pyrrol-2-imine

1-methyl-3H-pyrrol-2-imine (PubChem CID 100937012) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 1-methyl-3H-pyrrol-2-imine.

Molecular Properties

Compound Name1-methyl-3H-pyrrol-2-imine
PubChem CID100937012
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name1-methyl-3H-pyrrol-2-imine
SMILES[H]/N=C1\CC=CN1C
InChIInChI=1S/C5H8N2/c1-7-4-2-3-5(7)6/h2,4,6H,3H2,1H3/b6-5+
InChIKeyHAWWUZJOTMLKNG-AATRIKPKSA-N
XLogP0.81
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-3H-pyrrol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(pyrrolide-imine) titanium
CID 129822336
Iminopyrrolide vanadium(III)
CID 129859340
N-methyl-N-[(Z)-prop-1-enyl]ethanimidamide
CID 89893482
1,4-dimethyl-3H-pyrrol-2-imine
CID 91343233
1-methyl-3H-pyrrol-1-ium-2-amine
CID 123481387
N-methyl-N-prop-1-enylethanimidamide
CID 123961702
N-methyl-1,3-dihydropyrrol-2-imine
CID 135829641
N-ethyl-1,3-dihydropyrrol-2-imine
CID 136108979
N-propyl-1,3-dihydropyrrol-2-imine
CID 136165712
1-methyl-3H-azepin-2-imine
CID 141023876
(1-ethyl-3H-pyrrol-2-ylidene)hydrazine
CID 141053753
N-ethenyl-N-methylpropanimidamide
CID 142516350

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3H-pyrrol-2-imine?
The IUPAC name of 1-methyl-3H-pyrrol-2-imine (CID 100937012) is 1-methyl-3H-pyrrol-2-imine.
What is the SMILES notation for 1-methyl-3H-pyrrol-2-imine?
The canonical SMILES for 1-methyl-3H-pyrrol-2-imine is [H]/N=C1\CC=CN1C.
What is the InChIKey of 1-methyl-3H-pyrrol-2-imine?
The InChIKey is HAWWUZJOTMLKNG-AATRIKPKSA-N. The full InChI is InChI=1S/C5H8N2/c1-7-4-2-3-5(7)6/h2,4,6H,3H2,1H3/b6-5+.
What are the key properties of 1-methyl-3H-pyrrol-2-imine?
1-methyl-3H-pyrrol-2-imine has a molecular weight of 96.13 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3H-pyrrol-2-imine is sourced from PubChem (CID 100937012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).