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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Related Compounds

8-(2,6-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 143663627
8-ethenyl-2,3-dihydrochromen-4-one
CID 55297621
6-iodo-2,3-dihydrochromen-4-one
CID 3580262
7-(3-chloro-2-fluorophenyl)-2,3-dihydrochromen-4-one
CID 169422658
8-(trifluoromethoxy)-2,3-dihydrochromen-4-one
CID 22708350
methyl 4-oxo-2,3-dihydrochromene-8-carboxylate
CID 122362508
6-fluoro-2,3-dihydrobenzo[h]chromen-4-one
CID 175094711
(6-fluoro-4-oxo-2,3-dihydrochromen-8-yl) thiohypochlorite
CID 175013196
9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43153232
2-[(4-oxo-2,3-dihydrochromen-8-yl)oxy]acetic acid
CID 18471063
6-chloro-8-nitro-2,3-dihydrochromen-4-one
CID 130038992
8-chloro-5-fluoro-2,3-dihydrochromen-4-one;hydrochloride
CID 127263941

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).