2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid

C15H14ClNO4 — CID 2856730

IUPAC2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3CCCCC3C2=O)ccc1Cl
InChIInChI=1S/C15H14ClNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2,(H,20,21)
InChIKeyGWCWRRPHCPTGIU-UHFFFAOYSA-N
MW307.73 g/mol
LogP2.72
Rot. Bonds2

About 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid

2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid (PubChem CID 2856730) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid
PubChem CID2856730
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3CCCCC3C2=O)ccc1Cl
InChIInChI=1S/C15H14ClNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2,(H,20,21)
InChIKeyGWCWRRPHCPTGIU-UHFFFAOYSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid (CID 2856730) is 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid is O=C(O)c1cc(N2C(=O)C3CCCCC3C2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid?
The InChIKey is GWCWRRPHCPTGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4H2,(H,20,21).
What are the key properties of 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid?
2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid has a molecular weight of 307.73 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid is sourced from PubChem (CID 2856730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).