2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid

C12H8Cl2N2O5 — CID 2168079

IUPAC2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C12H8Cl2N2O5/c13-7-1-5-6(2-8(7)14)12(21)16(11(5)20)4-9(17)15-3-10(18)19/h1-2H,3-4H2,(H,15,17)(H,18,19)
InChIKeyJLMPTWANUDLRHK-UHFFFAOYSA-N
MW331.11 g/mol
LogP0.79
Rot. Bonds4

About 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid

2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid (PubChem CID 2168079) has the molecular formula C12H8Cl2N2O5 and a molecular weight of 331.11 g/mol. Its IUPAC name is 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid
PubChem CID2168079
Molecular FormulaC12H8Cl2N2O5
Molecular Weight331.11 g/mol
Exact Mass329.98
IUPAC Name2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C12H8Cl2N2O5/c13-7-1-5-6(2-8(7)14)12(21)16(11(5)20)4-9(17)15-3-10(18)19/h1-2H,3-4H2,(H,15,17)(H,18,19)
InChIKeyJLMPTWANUDLRHK-UHFFFAOYSA-N
XLogP0.79
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 712314
(1,3-Dioxoisoindol-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7998387
N-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl)glycine
CID 77519
5,6-Dichloro-2-(2-morpholin-4-ylethyl)isoindole-1,3-dione
CID 54771827
2-(5,6-Dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 2925306
5,6-Dichloro-2-methylspiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
CID 11779471
2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 3355361
3-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 712315
5,6-Dichloro-2-propylspiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
CID 10426561
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 17419609
(2S)-2-[[(2S)-2-(7-chloro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]amino]propanoic acid
CID 172456361
(2S)-2-[[(2S)-2-(6-chloro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]amino]propanoic acid
CID 172458126

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid (CID 2168079) is 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid is O=C(O)CNC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid?
The InChIKey is JLMPTWANUDLRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O5/c13-7-1-5-6(2-8(7)14)12(21)16(11(5)20)4-9(17)15-3-10(18)19/h1-2H,3-4H2,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid?
2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid has a molecular weight of 331.11 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 2168079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).