1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol

C13H13Cl2NO2 — CID 57127681

IUPAC1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol
SMILESOc1ccc(O)n1C(Cl)(CCCl)c1ccccc1
InChIInChI=1S/C13H13Cl2NO2/c14-9-8-13(15,10-4-2-1-3-5-10)16-11(17)6-7-12(16)18/h1-7,17-18H,8-9H2
InChIKeyRAVPCVPAMJUQIC-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.47
Rot. Bonds4

About 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol

1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol (PubChem CID 57127681) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol
PubChem CID57127681
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol
SMILESOc1ccc(O)n1C(Cl)(CCCl)c1ccccc1
InChIInChI=1S/C13H13Cl2NO2/c14-9-8-13(15,10-4-2-1-3-5-10)16-11(17)6-7-12(16)18/h1-7,17-18H,8-9H2
InChIKeyRAVPCVPAMJUQIC-UHFFFAOYSA-N
XLogP3.47
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol?
The IUPAC name of 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol (CID 57127681) is 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol is Oc1ccc(O)n1C(Cl)(CCCl)c1ccccc1.
What is the InChIKey of 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol?
The InChIKey is RAVPCVPAMJUQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c14-9-8-13(15,10-4-2-1-3-5-10)16-11(17)6-7-12(16)18/h1-7,17-18H,8-9H2.
What are the key properties of 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol?
1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol has a molecular weight of 286.16 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dichloro-1-phenylpropyl)pyrrole-2,5-diol is sourced from PubChem (CID 57127681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).