5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole

C15H14ClN — CID 142175416

IUPAC5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole
SMILESC#CC/C=C/C1CCC(c2cccc(Cl)c2)=N1
InChIInChI=1S/C15H14ClN/c1-2-3-4-8-14-9-10-15(17-14)12-6-5-7-13(16)11-12/h1,4-8,11,14H,3,9-10H2/b8-4+
InChIKeyWZSTWVGBQOZXQI-XBXARRHUSA-N
MW243.74 g/mol
LogP3.87
Rot. Bonds3

About 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole

5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole (PubChem CID 142175416) has the molecular formula C15H14ClN and a molecular weight of 243.74 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole
PubChem CID142175416
Molecular FormulaC15H14ClN
Molecular Weight243.74 g/mol
Exact Mass243.08
IUPAC Name5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole
SMILESC#CC/C=C/C1CCC(c2cccc(Cl)c2)=N1
InChIInChI=1S/C15H14ClN/c1-2-3-4-8-14-9-10-15(17-14)12-6-5-7-13(16)11-12/h1,4-8,11,14H,3,9-10H2/b8-4+
InChIKeyWZSTWVGBQOZXQI-XBXARRHUSA-N
XLogP3.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(3-chlorophenyl)-2-phenyl-3,4-dihydro-2H-pyrrole
CID 139079674
5-(3-chlorophenyl)-3,4-dihydro-2H-pyrrole
CID 15496703
5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine
CID 53275759
2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole
CID 158338449
2-(3-chlorophenyl)-3H-pyrrole
CID 157390265
3-[2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine
CID 115060985
3-(3-chlorophenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole
CID 132942091
5-benzyl-3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544959
4-(3-chlorophenyl)-5-methyl-3H-pyrrole
CID 118683231
4-(3-chlorophenyl)-5H-1,3-oxazol-2-one
CID 162720035
(4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine
CID 15717131
2-(4-chloro-2-methylphenyl)-5-(2-chlorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915277

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole (CID 142175416) is 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole is C#CC/C=C/C1CCC(c2cccc(Cl)c2)=N1.
What is the InChIKey of 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is WZSTWVGBQOZXQI-XBXARRHUSA-N. The full InChI is InChI=1S/C15H14ClN/c1-2-3-4-8-14-9-10-15(17-14)12-6-5-7-13(16)11-12/h1,4-8,11,14H,3,9-10H2/b8-4+.
What are the key properties of 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole?
5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 243.74 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[(E)-pent-1-en-4-ynyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142175416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).