(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C14H12Cl2NO4- — CID 6936156

IUPAC(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)[O-])N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H13Cl2NO4/c1-6(2)3-11(14(20)21)17-12(18)7-4-9(15)10(16)5-8(7)13(17)19/h4-6,11H,3H2,1-2H3,(H,20,21)/p-1/t11-/m1/s1
InChIKeyTWODTUQFHQPSOV-LLVKDONJSA-M
MW329.16 g/mol
LogP1.75
Rot. Bonds4

About (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate

(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 6936156) has the molecular formula C14H12Cl2NO4- and a molecular weight of 329.16 g/mol. Its IUPAC name is (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID6936156
Molecular FormulaC14H12Cl2NO4-
Molecular Weight329.16 g/mol
Exact Mass328.01
IUPAC Name(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)[O-])N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H13Cl2NO4/c1-6(2)3-11(14(20)21)17-12(18)7-4-9(15)10(16)5-8(7)13(17)19/h4-6,11H,3H2,1-2H3,(H,20,21)/p-1/t11-/m1/s1
InChIKeyTWODTUQFHQPSOV-LLVKDONJSA-M
XLogP1.75
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
N-(2-chlorophenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2901149
4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
CID 4179639
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2299013
[2-(4-fluorophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3820243
(2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride
CID 101335544
2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752153
4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid
CID 157295649
ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
CID 7334179
(2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 2185280
(2S)-2-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
CID 2228472
(2R)-N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 8760285

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 6936156) is (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)C[C@H](C(=O)[O-])N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is TWODTUQFHQPSOV-LLVKDONJSA-M. The full InChI is InChI=1S/C14H13Cl2NO4/c1-6(2)3-11(14(20)21)17-12(18)7-4-9(15)10(16)5-8(7)13(17)19/h4-6,11H,3H2,1-2H3,(H,20,21)/p-1/t11-/m1/s1.
What are the key properties of (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 329.16 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 6936156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).