1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol

C12H10F2INO3 — CID 54148553

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol
SMILESOc1cc(CI)c(O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H10F2INO3/c13-12(14)19-9-3-1-8(2-4-9)16-10(17)5-7(6-15)11(16)18/h1-5,12,17-18H,6H2
InChIKeyOGCCVPVZWSEFKQ-UHFFFAOYSA-N
MW381.12 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol

1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol (PubChem CID 54148553) has the molecular formula C12H10F2INO3 and a molecular weight of 381.12 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol
PubChem CID54148553
Molecular FormulaC12H10F2INO3
Molecular Weight381.12 g/mol
Exact Mass380.97
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol
SMILESOc1cc(CI)c(O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H10F2INO3/c13-12(14)19-9-3-1-8(2-4-9)16-10(17)5-7(6-15)11(16)18/h1-5,12,17-18H,6H2
InChIKeyOGCCVPVZWSEFKQ-UHFFFAOYSA-N
XLogP3.42
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole
CID 608518
2,5-Dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole
CID 2741190
1-[4-(Difluoromethoxy)phenyl]-2,5-dimethylpyrrole
CID 2374190
1-(4-Methoxyphenyl)-2,3,4,5-tetrakis(trifluoromethyl)pyrrole
CID 10813213
1-(2-Fluoro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole
CID 15354636
3-(Iodomethyl)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrole-2,5-diol
CID 53631911
3-(Fluoromethyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-diol
CID 53744597
1-(2,4-Difluorophenyl)-3-(iodomethyl)pyrrole-2,5-diol
CID 53781684
1-(2,3-Difluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53796365
1-(2,6-Difluorophenyl)-3-(fluoromethyl)pyrrole-2,5-diol
CID 53946221
3-(Fluoromethyl)-1-(4-fluorophenyl)pyrrole-2,5-diol
CID 53949266
3-(Iodomethyl)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrole-2,5-diol
CID 53980468

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol (CID 54148553) is 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol is Oc1cc(CI)c(O)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol?
The InChIKey is OGCCVPVZWSEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2INO3/c13-12(14)19-9-3-1-8(2-4-9)16-10(17)5-7(6-15)11(16)18/h1-5,12,17-18H,6H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol?
1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol has a molecular weight of 381.12 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(iodomethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54148553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).