(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine

C8H11N3 — CID 57315202

IUPAC(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine
SMILES[H]/N=C/C1=C(/C=N/[H])N(C=C)CC1
InChIInChI=1S/C8H11N3/c1-2-11-4-3-7(5-9)8(11)6-10/h2,5-6,9-10H,1,3-4H2/b9-5+,10-6+
InChIKeyKVTAUTIBCUKRDT-NXZHAISVSA-N
MW149.20 g/mol
LogP1.39
Rot. Bonds3

About (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine

(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine (PubChem CID 57315202) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine.

Molecular Properties

Compound Name(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine
PubChem CID57315202
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine
SMILES[H]/N=C/C1=C(/C=N/[H])N(C=C)CC1
InChIInChI=1S/C8H11N3/c1-2-11-4-3-7(5-9)8(11)6-10/h2,5-6,9-10H,1,3-4H2/b9-5+,10-6+
InChIKeyKVTAUTIBCUKRDT-NXZHAISVSA-N
XLogP1.39
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4Z)-2-ethenyl-4-ethylidene-1-methyl-5-methylidenepyrrol-3-yl]methanimine
CID 155583866
(1-Ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride
CID 173428516
N-ethenyl-1-(4-methyl-2,3-dihydro-1H-pyrrol-5-yl)methanimine
CID 166546504

Frequently Asked Questions

What is the IUPAC name of (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine?
The IUPAC name of (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine (CID 57315202) is (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine.
What is the SMILES notation for (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine?
The canonical SMILES for (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine is [H]/N=C/C1=C(/C=N/[H])N(C=C)CC1.
What is the InChIKey of (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine?
The InChIKey is KVTAUTIBCUKRDT-NXZHAISVSA-N. The full InChI is InChI=1S/C8H11N3/c1-2-11-4-3-7(5-9)8(11)6-10/h2,5-6,9-10H,1,3-4H2/b9-5+,10-6+.
What are the key properties of (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine?
(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine has a molecular weight of 149.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine is sourced from PubChem (CID 57315202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).