5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one

C9H7Cl2NO — CID 130012400

IUPAC5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one
SMILESCC1NC(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C9H7Cl2NO/c1-4-5-2-7(10)8(11)3-6(5)9(13)12-4/h2-4H,1H3,(H,12,13)
InChIKeyVXOPOOYMOXZYJP-UHFFFAOYSA-N
MW216.07 g/mol
LogP2.80
Rot. Bonds

About 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one

5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one (PubChem CID 130012400) has the molecular formula C9H7Cl2NO and a molecular weight of 216.07 g/mol. Its IUPAC name is 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one
PubChem CID130012400
Molecular FormulaC9H7Cl2NO
Molecular Weight216.07 g/mol
Exact Mass214.99
IUPAC Name5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one
SMILESCC1NC(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C9H7Cl2NO/c1-4-5-2-7(10)8(11)3-6(5)9(13)12-4/h2-4H,1H3,(H,12,13)
InChIKeyVXOPOOYMOXZYJP-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one (CID 130012400) is 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one is CC1NC(=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is VXOPOOYMOXZYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO/c1-4-5-2-7(10)8(11)3-6(5)9(13)12-4/h2-4H,1H3,(H,12,13).
What are the key properties of 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one?
5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 216.07 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 130012400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).