2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid

C16H15NO4 — CID 30071161

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H15NO4/c1-9-5-4-8-12(16(20)21)13(9)17-14(18)10-6-2-3-7-11(10)15(17)19/h2-5,8,10-11H,6-7H2,1H3,(H,20,21)/t10-,11+
InChIKeyCDOSWZDEWOECOH-PHIMTYICSA-N
MW285.30 g/mol
LogP2.15
Rot. Bonds2

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid (PubChem CID 30071161) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid
PubChem CID30071161
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C16H15NO4/c1-9-5-4-8-12(16(20)21)13(9)17-14(18)10-6-2-3-7-11(10)15(17)19/h2-5,8,10-11H,6-7H2,1H3,(H,20,21)/t10-,11+
InChIKeyCDOSWZDEWOECOH-PHIMTYICSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.15
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

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methylbenzoic acid
CID 104962826
5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid
CID 63652638
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406042
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
CID 51576502
2-(3-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2875690
5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid
CID 16791755
3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid
CID 107112011
3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 107112275
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 671394
2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
CID 1217042
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid
CID 60998230

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid (CID 30071161) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid?
The InChIKey is CDOSWZDEWOECOH-PHIMTYICSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9-5-4-8-12(16(20)21)13(9)17-14(18)10-6-2-3-7-11(10)15(17)19/h2-5,8,10-11H,6-7H2,1H3,(H,20,21)/t10-,11+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 30071161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).