3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol

C15H16Cl3NO2 — CID 171863421

IUPAC3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol
SMILESCc1cc(C(O)C(O)CCl)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl3NO2/c1-8-6-10(15(21)13(20)7-16)9(2)19(8)12-5-3-4-11(17)14(12)18/h3-6,13,15,20-21H,7H2,1-2H3
InChIKeyYVQLNIIPIGBQHW-UHFFFAOYSA-N
MW348.66 g/mol
LogP4.03
Rot. Bonds4

About 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol

3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol (PubChem CID 171863421) has the molecular formula C15H16Cl3NO2 and a molecular weight of 348.66 g/mol. Its IUPAC name is 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol
PubChem CID171863421
Molecular FormulaC15H16Cl3NO2
Molecular Weight348.66 g/mol
Exact Mass347.02
IUPAC Name3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol
SMILESCc1cc(C(O)C(O)CCl)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl3NO2/c1-8-6-10(15(21)13(20)7-16)9(2)19(8)12-5-3-4-11(17)14(12)18/h3-6,13,15,20-21H,7H2,1-2H3
InChIKeyYVQLNIIPIGBQHW-UHFFFAOYSA-N
XLogP4.03
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.66
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-sulfanylpropane-1,2-diol
CID 170821266
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propane-1,2,3-triol
CID 170819208
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
3-(2,3-dichlorophenyl)-4-methyl-1H-imidazole-2-thione
CID 81339321
3-azido-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol
CID 170827413
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol
CID 171861726
3-amino-1-(2,3-dichlorophenyl)propane-1,2-diol
CID 170827625

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol?
The IUPAC name of 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol (CID 171863421) is 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol?
The canonical SMILES for 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol is Cc1cc(C(O)C(O)CCl)c(C)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol?
The InChIKey is YVQLNIIPIGBQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3NO2/c1-8-6-10(15(21)13(20)7-16)9(2)19(8)12-5-3-4-11(17)14(12)18/h3-6,13,15,20-21H,7H2,1-2H3.
What are the key properties of 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol?
3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol has a molecular weight of 348.66 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol is sourced from PubChem (CID 171863421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).