2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride

C10H13ClN2O — CID 44658476

IUPAC2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride
SMILESNC1=[N+](c2ccccc2O)CCC1.[Cl-]
InChIInChI=1S/C10H12N2O.ClH/c11-10-6-3-7-12(10)8-4-1-2-5-9(8)13;/h1-2,4-5,11,13H,3,6-7H2;1H
InChIKeyIIRTUXANYNDPIS-UHFFFAOYSA-N
MW212.68 g/mol
LogP-1.81
Rot. Bonds1

About 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride

2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride (PubChem CID 44658476) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride.

Molecular Properties

Compound Name2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride
PubChem CID44658476
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride
SMILESNC1=[N+](c2ccccc2O)CCC1.[Cl-]
InChIInChI=1S/C10H12N2O.ClH/c11-10-6-3-7-12(10)8-4-1-2-5-9(8)13;/h1-2,4-5,11,13H,3,6-7H2;1H
InChIKeyIIRTUXANYNDPIS-UHFFFAOYSA-N
XLogP-1.81
TPSA49.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride?
The IUPAC name of 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride (CID 44658476) is 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride.
What is the SMILES notation for 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride?
The canonical SMILES for 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride is NC1=[N+](c2ccccc2O)CCC1.[Cl-].
What is the InChIKey of 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride?
The InChIKey is IIRTUXANYNDPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.ClH/c11-10-6-3-7-12(10)8-4-1-2-5-9(8)13;/h1-2,4-5,11,13H,3,6-7H2;1H.
What are the key properties of 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride?
2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride has a molecular weight of 212.68 g/mol, XLogP of -1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)phenol chloride is sourced from PubChem (CID 44658476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).