(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium

C19H19NO — CID 177385441

IUPAC(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium
SMILESCc1ccc(C2=[N+]([O-])C[C@@H](/C=C/c3ccccc3)C2)cc1
InChIInChI=1S/C19H19NO/c1-15-7-11-18(12-8-15)19-13-17(14-20(19)21)10-9-16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3/b10-9+/t17-/m0/s1
InChIKeyWHKIQSGAUKDQCL-FVNWOWOISA-N
MW277.37 g/mol
LogP4.03
Rot. Bonds3

About (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium

(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 177385441) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID177385441
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium
SMILESCc1ccc(C2=[N+]([O-])C[C@@H](/C=C/c3ccccc3)C2)cc1
InChIInChI=1S/C19H19NO/c1-15-7-11-18(12-8-15)19-13-17(14-20(19)21)10-9-16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3/b10-9+/t17-/m0/s1
InChIKeyWHKIQSGAUKDQCL-FVNWOWOISA-N
XLogP4.03
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium (CID 177385441) is (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium is Cc1ccc(C2=[N+]([O-])C[C@@H](/C=C/c3ccccc3)C2)cc1.
What is the InChIKey of (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is WHKIQSGAUKDQCL-FVNWOWOISA-N. The full InChI is InChI=1S/C19H19NO/c1-15-7-11-18(12-8-15)19-13-17(14-20(19)21)10-9-16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3/b10-9+/t17-/m0/s1.
What are the key properties of (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium?
(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 277.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 177385441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).