3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde

C15H13ClI2O4 — CID 159404564

IUPAC3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde
SMILESC=O.Cc1ccc(C=O)c(O)c1I.Oc1cccc(Cl)c1I
InChIInChI=1S/C8H7IO2.C6H4ClIO.CH2O/c1-5-2-3-6(4-10)8(11)7(5)9;7-4-2-1-3-5(9)6(4)8;1-2/h2-4,11H,1H3;1-3,9H;1H2
InChIKeyLNUCEPCRTWEDFB-UHFFFAOYSA-N
MW546.53 g/mol
LogP4.58
Rot. Bonds1

About 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde

3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde (PubChem CID 159404564) has the molecular formula C15H13ClI2O4 and a molecular weight of 546.53 g/mol. Its IUPAC name is 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde
PubChem CID159404564
Molecular FormulaC15H13ClI2O4
Molecular Weight546.53 g/mol
Exact Mass545.86
IUPAC Name3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde
SMILESC=O.Cc1ccc(C=O)c(O)c1I.Oc1cccc(Cl)c1I
InChIInChI=1S/C8H7IO2.C6H4ClIO.CH2O/c1-5-2-3-6(4-10)8(11)7(5)9;7-4-2-1-3-5(9)6(4)8;1-2/h2-4,11H,1H3;1-3,9H;1H2
InChIKeyLNUCEPCRTWEDFB-UHFFFAOYSA-N
XLogP4.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde?
The IUPAC name of 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde (CID 159404564) is 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde.
What is the SMILES notation for 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde?
The canonical SMILES for 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde is C=O.Cc1ccc(C=O)c(O)c1I.Oc1cccc(Cl)c1I.
What is the InChIKey of 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde?
The InChIKey is LNUCEPCRTWEDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO2.C6H4ClIO.CH2O/c1-5-2-3-6(4-10)8(11)7(5)9;7-4-2-1-3-5(9)6(4)8;1-2/h2-4,11H,1H3;1-3,9H;1H2.
What are the key properties of 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde?
3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde has a molecular weight of 546.53 g/mol, XLogP of 4.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde is sourced from PubChem (CID 159404564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).