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

C8H12ClN3 — CID 173428516

IUPAC(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride
SMILESCl.[H]/N=C/C1=C(/C=N/[H])N(C=C)CC1
InChIInChI=1S/C8H11N3.ClH/c1-2-11-4-3-7(5-9)8(11)6-10;/h2,5-6,9-10H,1,3-4H2;1H/b9-5+,10-6+;
InChIKeyPUHKIAIFPXPNML-QJQFWQJTSA-N
MW185.66 g/mol
LogP1.81
Rot. Bonds3

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

(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride (PubChem CID 173428516) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride.

Molecular Properties

Compound Name(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride
PubChem CID173428516
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride
SMILESCl.[H]/N=C/C1=C(/C=N/[H])N(C=C)CC1
InChIInChI=1S/C8H11N3.ClH/c1-2-11-4-3-7(5-9)8(11)6-10;/h2,5-6,9-10H,1,3-4H2;1H/b9-5+,10-6+;
InChIKeyPUHKIAIFPXPNML-QJQFWQJTSA-N
XLogP1.81
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 51.81
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-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride?
The IUPAC name of (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride (CID 173428516) is (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride.
What is the SMILES notation for (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride?
The canonical SMILES for (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is PUHKIAIFPXPNML-QJQFWQJTSA-N. The full InChI is InChI=1S/C8H11N3.ClH/c1-2-11-4-3-7(5-9)8(11)6-10;/h2,5-6,9-10H,1,3-4H2;1H/b9-5+,10-6+;.
What are the key properties of (1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride?
(1-ethenyl-5-methanimidoyl-2,3-dihydropyrrol-4-yl)methanimine;hydrochloride has a molecular weight of 185.66 g/mol, XLogP of 1.81, 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;hydrochloride is sourced from PubChem (CID 173428516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).