2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride

C14H14Cl3N3O — CID 131666399

IUPAC2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2
InChIInChI=1S/C14H13Cl2N3O.ClH/c15-10-4-3-9(6-11(10)16)12-7-18(8-13(17)20)14-2-1-5-19(12)14;/h3-4,6-7H,1-2,5,8H2,(H-,17,20);1H
InChIKeyRRGLKVGVNDKIKF-UHFFFAOYSA-N
MW346.65 g/mol
LogP2.45
Rot. Bonds3

About 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride

2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride (PubChem CID 131666399) has the molecular formula C14H14Cl3N3O and a molecular weight of 346.65 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
PubChem CID131666399
Molecular FormulaC14H14Cl3N3O
Molecular Weight346.65 g/mol
Exact Mass345.02
IUPAC Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2
InChIInChI=1S/C14H13Cl2N3O.ClH/c15-10-4-3-9(6-11(10)16)12-7-18(8-13(17)20)14-2-1-5-19(12)14;/h3-4,6-7H,1-2,5,8H2,(H-,17,20);1H
InChIKeyRRGLKVGVNDKIKF-UHFFFAOYSA-N
XLogP2.45
TPSA55.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride (CID 131666399) is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride is Cl.[H]/N=C(\[O-])C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
The InChIKey is RRGLKVGVNDKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O.ClH/c15-10-4-3-9(6-11(10)16)12-7-18(8-13(17)20)14-2-1-5-19(12)14;/h3-4,6-7H,1-2,5,8H2,(H-,17,20);1H.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride has a molecular weight of 346.65 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride is sourced from PubChem (CID 131666399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).