4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate

C14H10Br4NO4- — CID 4179639

IUPAC4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
SMILESCC(C)CC(C(=O)[O-])N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C14H11Br4NO4/c1-4(2)3-5(14(22)23)19-12(20)6-7(13(19)21)9(16)11(18)10(17)8(6)15/h4-5H,3H2,1-2H3,(H,22,23)/p-1
InChIKeyCJYNFBNGCWLKLL-UHFFFAOYSA-M
MW575.85 g/mol
LogP3.50
Rot. Bonds4

About 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate

4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 4179639) has the molecular formula C14H10Br4NO4- and a molecular weight of 575.85 g/mol. Its IUPAC name is 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

Compound Name4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
PubChem CID4179639
Molecular FormulaC14H10Br4NO4-
Molecular Weight575.85 g/mol
Exact Mass571.73
IUPAC Name4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
SMILESCC(C)CC(C(=O)[O-])N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C14H11Br4NO4/c1-4(2)3-5(14(22)23)19-12(20)6-7(13(19)21)9(16)11(18)10(17)8(6)15/h4-5H,3H2,1-2H3,(H,22,23)/p-1
InChIKeyCJYNFBNGCWLKLL-UHFFFAOYSA-M
XLogP3.50
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.85
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179770
4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate
CID 53451398
(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 6936156
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 4179650
4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione
CID 54107511
3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate
CID 4182735
(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)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
CID 1178579
3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
CID 2837511
(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179782
(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179790

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate?
The IUPAC name of 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate (CID 4179639) is 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate.
What is the SMILES notation for 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate?
The canonical SMILES for 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate is CC(C)CC(C(=O)[O-])N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate?
The InChIKey is CJYNFBNGCWLKLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11Br4NO4/c1-4(2)3-5(14(22)23)19-12(20)6-7(13(19)21)9(16)11(18)10(17)8(6)15/h4-5H,3H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate?
4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 575.85 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 4179639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).