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

C15H12ClNO4 — CID 873987

IUPAC4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1
InChIInChI=1S/C15H12ClNO4/c16-9-3-6-11-12(7-9)14(19)17(13(11)18)10-4-1-8(2-5-10)15(20)21/h1-5,11-12H,6-7H2,(H,20,21)/t11-,12-/m0/s1
InChIKeyRSYBDRBOQGBIFC-RYUDHWBXSA-N
MW305.72 g/mol
LogP2.41
Rot. Bonds2

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

4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid (PubChem CID 873987) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
PubChem CID873987
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1
InChIInChI=1S/C15H12ClNO4/c16-9-3-6-11-12(7-9)14(19)17(13(11)18)10-4-1-8(2-5-10)15(20)21/h1-5,11-12H,6-7H2,(H,20,21)/t11-,12-/m0/s1
InChIKeyRSYBDRBOQGBIFC-RYUDHWBXSA-N
XLogP2.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 3137721
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6952927
4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid
CID 1306176
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
2-[4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]sulfonylguanidine
CID 6556236
4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 6566813
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
CID 6543388
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 896659
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
CID 2861802
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid?
The IUPAC name of 4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid (CID 873987) is 4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1.
What is the InChIKey of 4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid?
The InChIKey is RSYBDRBOQGBIFC-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-9-3-6-11-12(7-9)14(19)17(13(11)18)10-4-1-8(2-5-10)15(20)21/h1-5,11-12H,6-7H2,(H,20,21)/t11-,12-/m0/s1.
What are the key properties of 4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid?
4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid has a molecular weight of 305.72 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid is sourced from PubChem (CID 873987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).