8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one

C18H13Cl2IO4 — CID 161160908

IUPAC8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2c(Cl)cc(I)cc21.O=C1CCOc2c(Cl)cccc21
InChIInChI=1S/C9H6ClIO2.C9H7ClO2/c10-7-4-5(11)3-6-8(12)1-2-13-9(6)7;10-7-3-1-2-6-8(11)4-5-12-9(6)7/h3-4H,1-2H2;1-3H,4-5H2
InChIKeyUPXFAKMCFHGPIU-UHFFFAOYSA-N
MW491.11 g/mol
LogP5.22
Rot. Bonds

About 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one

8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one (PubChem CID 161160908) has the molecular formula C18H13Cl2IO4 and a molecular weight of 491.11 g/mol. Its IUPAC name is 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one
PubChem CID161160908
Molecular FormulaC18H13Cl2IO4
Molecular Weight491.11 g/mol
Exact Mass489.92
IUPAC Name8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one
SMILESO=C1CCOc2c(Cl)cc(I)cc21.O=C1CCOc2c(Cl)cccc21
InChIInChI=1S/C9H6ClIO2.C9H7ClO2/c10-7-4-5(11)3-6-8(12)1-2-13-9(6)7;10-7-3-1-2-6-8(11)4-5-12-9(6)7/h3-4H,1-2H2;1-3H,4-5H2
InChIKeyUPXFAKMCFHGPIU-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.11
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one?
The IUPAC name of 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one (CID 161160908) is 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one is O=C1CCOc2c(Cl)cc(I)cc21.O=C1CCOc2c(Cl)cccc21.
What is the InChIKey of 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one?
The InChIKey is UPXFAKMCFHGPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIO2.C9H7ClO2/c10-7-4-5(11)3-6-8(12)1-2-13-9(6)7;10-7-3-1-2-6-8(11)4-5-12-9(6)7/h3-4H,1-2H2;1-3H,4-5H2.
What are the key properties of 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one?
8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one has a molecular weight of 491.11 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3-dihydrochromen-4-one;8-chloro-6-iodo-2,3-dihydrochromen-4-one is sourced from PubChem (CID 161160908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).