4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid

C14H12ClNO4 — CID 103979230

IUPAC4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C14H12ClNO4/c15-7-4-5-10(14(19)20)11(6-7)16-12(17)8-2-1-3-9(8)13(16)18/h4-6,8-9H,1-3H2,(H,19,20)
InChIKeyRBGILEUMFDLPRZ-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.33
Rot. Bonds2

About 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid

4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid (PubChem CID 103979230) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
PubChem CID103979230
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C14H12ClNO4/c15-7-4-5-10(14(19)20)11(6-7)16-12(17)8-2-1-3-9(8)13(16)18/h4-6,8-9H,1-3H2,(H,19,20)
InChIKeyRBGILEUMFDLPRZ-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.33
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 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid (CID 103979230) is 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid is O=C(O)c1ccc(Cl)cc1N1C(=O)C2CCCC2C1=O.
What is the InChIKey of 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid?
The InChIKey is RBGILEUMFDLPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c15-7-4-5-10(14(19)20)11(6-7)16-12(17)8-2-1-3-9(8)13(16)18/h4-6,8-9H,1-3H2,(H,19,20).
What are the key properties of 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid?
4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid has a molecular weight of 293.71 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid is sourced from PubChem (CID 103979230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).