5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid

C16H14ClNO4 — CID 898781

IUPAC5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C16H14ClNO4/c1-8-3-2-4-10-13(8)15(20)18(14(10)19)9-5-6-12(17)11(7-9)16(21)22/h2-3,5-8,10,13H,4H2,1H3,(H,21,22)/t8-,10+,13-/m1/s1
InChIKeyRBSLAGQYLSMPCD-DFAYQTQMSA-N
MW319.74 g/mol
LogP2.74
Rot. Bonds2

About 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid

5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid (PubChem CID 898781) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
PubChem CID898781
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C16H14ClNO4/c1-8-3-2-4-10-13(8)15(20)18(14(10)19)9-5-6-12(17)11(7-9)16(21)22/h2-3,5-8,10,13H,4H2,1H3,(H,21,22)/t8-,10+,13-/m1/s1
InChIKeyRBSLAGQYLSMPCD-DFAYQTQMSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98353824
2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14151443
2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2871392
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1291777
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 671394
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 896659
5-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
CID 99733065
2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98353746

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid (CID 898781) is 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid is C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12.
What is the InChIKey of 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
The InChIKey is RBSLAGQYLSMPCD-DFAYQTQMSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-8-3-2-4-10-13(8)15(20)18(14(10)19)9-5-6-12(17)11(7-9)16(21)22/h2-3,5-8,10,13H,4H2,1H3,(H,21,22)/t8-,10+,13-/m1/s1.
What are the key properties of 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid has a molecular weight of 319.74 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 898781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).