4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid

C17H15ClN2O5 — CID 1306176

IUPAC4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15ClN2O5/c18-10-3-6-12-13(7-10)16(23)20(15(12)22)8-14(21)19-11-4-1-9(2-5-11)17(24)25/h1-5,12-13H,6-8H2,(H,19,21)(H,24,25)/t12-,13+/m1/s1
InChIKeyICFWUFHDPVWIRQ-OLZOCXBDSA-N
MW362.77 g/mol
LogP1.84
Rot. Bonds4

About 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid

4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid (PubChem CID 1306176) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid
PubChem CID1306176
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15ClN2O5/c18-10-3-6-12-13(7-10)16(23)20(15(12)22)8-14(21)19-11-4-1-9(2-5-11)17(24)25/h1-5,12-13H,6-8H2,(H,19,21)(H,24,25)/t12-,13+/m1/s1
InChIKeyICFWUFHDPVWIRQ-OLZOCXBDSA-N
XLogP1.84
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 51.84
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-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
CID 2861802
2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methylacetamide
CID 7258824
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)acetamide
CID 2870948
2-[(4-acetylanilino)methyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2910093
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylacetamide
CID 778721
4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 873987
4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
CID 18555948
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7121376
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4100088
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 27136877
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 714898

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid (CID 1306176) is 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid is O=C(CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid?
The InChIKey is ICFWUFHDPVWIRQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-10-3-6-12-13(7-10)16(23)20(15(12)22)8-14(21)19-11-4-1-9(2-5-11)17(24)25/h1-5,12-13H,6-8H2,(H,19,21)(H,24,25)/t12-,13+/m1/s1.
What are the key properties of 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid?
4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid has a molecular weight of 362.77 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1306176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).