(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid

C12H7Cl4NO4 — CID 1179743

IUPAC(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C12H7Cl4NO4/c1-2-3(12(20)21)17-10(18)4-5(11(17)19)7(14)9(16)8(15)6(4)13/h3H,2H2,1H3,(H,20,21)/t3-/m0/s1
InChIKeyKNRSHAKWIYJBGT-VKHMYHEASA-N
MW371.00 g/mol
LogP3.76
Rot. Bonds3

About (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid

(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 1179743) has the molecular formula C12H7Cl4NO4 and a molecular weight of 371.00 g/mol. Its IUPAC name is (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID1179743
Molecular FormulaC12H7Cl4NO4
Molecular Weight371.00 g/mol
Exact Mass368.91
IUPAC Name(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C12H7Cl4NO4/c1-2-3(12(20)21)17-10(18)4-5(11(17)19)7(14)9(16)8(15)6(4)13/h3H,2H2,1H3,(H,20,21)/t3-/m0/s1
InChIKeyKNRSHAKWIYJBGT-VKHMYHEASA-N
XLogP3.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.00
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (CID 1179743) is (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is CC[C@@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is KNRSHAKWIYJBGT-VKHMYHEASA-N. The full InChI is InChI=1S/C12H7Cl4NO4/c1-2-3(12(20)21)17-10(18)4-5(11(17)19)7(14)9(16)8(15)6(4)13/h3H,2H2,1H3,(H,20,21)/t3-/m0/s1.
What are the key properties of (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
(2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 371.00 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 1179743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).