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

C15H12ClNO4 — CID 671394

IUPAC4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl
InChIInChI=1S/C15H12ClNO4/c16-12-7-8(5-6-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2,(H,20,21)/t9-,10-/m0/s1
InChIKeyZGESNSJKRONVBM-UWVGGRQHSA-N
MW305.72 g/mol
LogP2.49
Rot. Bonds2

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

4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid (PubChem CID 671394) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
PubChem CID671394
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl
InChIInChI=1S/C15H12ClNO4/c16-12-7-8(5-6-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2,(H,20,21)/t9-,10-/m0/s1
InChIKeyZGESNSJKRONVBM-UWVGGRQHSA-N
XLogP2.49
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 ≤ 52.49
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
5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-methylbenzoic acid
CID 63652638
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 896659
(3aS,7aR)-2-(3-bromo-4-chlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963004
2-chloro-4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 2881097
(3aR,7aS)-2-(3,4,5-trichlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 53231773
5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 898781
2-(4-chloro-3-fluorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4622011
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid
CID 7431149
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406042
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
2-(3-fluoro-4-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 64782040

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid (CID 671394) is 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid is O=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1Cl.
What is the InChIKey of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
The InChIKey is ZGESNSJKRONVBM-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-12-7-8(5-6-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2,(H,20,21)/t9-,10-/m0/s1.
What are the key properties of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid?
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid has a molecular weight of 305.72 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 671394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).