4-chloro-5-iodo-2,3-dihydroinden-1-one

C9H6ClIO — CID 127255680

IUPAC4-chloro-5-iodo-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1ccc(I)c2Cl
InChIInChI=1S/C9H6ClIO/c10-9-6-2-4-8(12)5(6)1-3-7(9)11/h1,3H,2,4H2
InChIKeyKBBDHGIZESNHSS-UHFFFAOYSA-N
MW292.50 g/mol
LogP3.07
Rot. Bonds

About 4-chloro-5-iodo-2,3-dihydroinden-1-one

4-chloro-5-iodo-2,3-dihydroinden-1-one (PubChem CID 127255680) has the molecular formula C9H6ClIO and a molecular weight of 292.50 g/mol. Its IUPAC name is 4-chloro-5-iodo-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-chloro-5-iodo-2,3-dihydroinden-1-one
PubChem CID127255680
Molecular FormulaC9H6ClIO
Molecular Weight292.50 g/mol
Exact Mass291.92
IUPAC Name4-chloro-5-iodo-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1ccc(I)c2Cl
InChIInChI=1S/C9H6ClIO/c10-9-6-2-4-8(12)5(6)1-3-7(9)11/h1,3H,2,4H2
InChIKeyKBBDHGIZESNHSS-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-2,3-dihydroinden-1-one?
The IUPAC name of 4-chloro-5-iodo-2,3-dihydroinden-1-one (CID 127255680) is 4-chloro-5-iodo-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-chloro-5-iodo-2,3-dihydroinden-1-one?
The canonical SMILES for 4-chloro-5-iodo-2,3-dihydroinden-1-one is O=C1CCc2c1ccc(I)c2Cl.
What is the InChIKey of 4-chloro-5-iodo-2,3-dihydroinden-1-one?
The InChIKey is KBBDHGIZESNHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIO/c10-9-6-2-4-8(12)5(6)1-3-7(9)11/h1,3H,2,4H2.
What are the key properties of 4-chloro-5-iodo-2,3-dihydroinden-1-one?
4-chloro-5-iodo-2,3-dihydroinden-1-one has a molecular weight of 292.50 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2,3-dihydroinden-1-one is sourced from PubChem (CID 127255680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).