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

C15H14ClNO4 — CID 114391547

IUPAC4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
SMILESCC1CC2C(=O)N(c3cc(C(=O)O)ccc3Cl)C(=O)C2C1
InChIInChI=1S/C15H14ClNO4/c1-7-4-9-10(5-7)14(19)17(13(9)18)12-6-8(15(20)21)2-3-11(12)16/h2-3,6-7,9-10H,4-5H2,1H3,(H,20,21)
InChIKeyTZXXTDTZYMNAFQ-UHFFFAOYSA-N
MW307.73 g/mol
LogP2.57
Rot. Bonds2

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

4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid (PubChem CID 114391547) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
PubChem CID114391547
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
SMILESCC1CC2C(=O)N(c3cc(C(=O)O)ccc3Cl)C(=O)C2C1
InChIInChI=1S/C15H14ClNO4/c1-7-4-9-10(5-7)14(19)17(13(9)18)12-6-8(15(20)21)2-3-11(12)16/h2-3,6-7,9-10H,4-5H2,1H3,(H,20,21)
InChIKeyTZXXTDTZYMNAFQ-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 3121346
3-chloro-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 114391648
(3aS,5R,7aS)-2-(2,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713079
4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid
CID 43446726
2-(4-amino-2-chlorophenyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114391441
4-methyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 114392323
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid
CID 112750110
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
CID 103979266
4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467373

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid (CID 114391547) is 4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid is CC1CC2C(=O)N(c3cc(C(=O)O)ccc3Cl)C(=O)C2C1.
What is the InChIKey of 4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid?
The InChIKey is TZXXTDTZYMNAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-7-4-9-10(5-7)14(19)17(13(9)18)12-6-8(15(20)21)2-3-11(12)16/h2-3,6-7,9-10H,4-5H2,1H3,(H,20,21).
What are the key properties of 4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid?
4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid has a molecular weight of 307.73 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid is sourced from PubChem (CID 114391547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).