5-chloro-6-iodo-2-methyl-3H-isoindol-1-one

C9H7ClINO — CID 146393625

IUPAC5-chloro-6-iodo-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(Cl)c(I)cc2C1=O
InChIInChI=1S/C9H7ClINO/c1-12-4-5-2-7(10)8(11)3-6(5)9(12)13/h2-3H,4H2,1H3
InChIKeyJQLGRJKUNGSVPX-UHFFFAOYSA-N
MW307.52 g/mol
LogP2.53
Rot. Bonds

About 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one

5-chloro-6-iodo-2-methyl-3H-isoindol-1-one (PubChem CID 146393625) has the molecular formula C9H7ClINO and a molecular weight of 307.52 g/mol. Its IUPAC name is 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-6-iodo-2-methyl-3H-isoindol-1-one
PubChem CID146393625
Molecular FormulaC9H7ClINO
Molecular Weight307.52 g/mol
Exact Mass306.93
IUPAC Name5-chloro-6-iodo-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(Cl)c(I)cc2C1=O
InChIInChI=1S/C9H7ClINO/c1-12-4-5-2-7(10)8(11)3-6(5)9(12)13/h2-3H,4H2,1H3
InChIKeyJQLGRJKUNGSVPX-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 52.53
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 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one (CID 146393625) is 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one is CN1Cc2cc(Cl)c(I)cc2C1=O.
What is the InChIKey of 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one?
The InChIKey is JQLGRJKUNGSVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINO/c1-12-4-5-2-7(10)8(11)3-6(5)9(12)13/h2-3H,4H2,1H3.
What are the key properties of 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one?
5-chloro-6-iodo-2-methyl-3H-isoindol-1-one has a molecular weight of 307.52 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-iodo-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 146393625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).