2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C13H20ClNO2 — CID 114512933

IUPAC2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CCCCCCl)C(=O)C2C1
InChIInChI=1S/C13H20ClNO2/c1-9-7-10-11(8-9)13(17)15(12(10)16)6-4-2-3-5-14/h9-11H,2-8H2,1H3
InChIKeyPHSRXKYEMFOVEY-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.43
Rot. Bonds5

About 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512933) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512933
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CCCCCCl)C(=O)C2C1
InChIInChI=1S/C13H20ClNO2/c1-9-7-10-11(8-9)13(17)15(12(10)16)6-4-2-3-5-14/h9-11H,2-8H2,1H3
InChIKeyPHSRXKYEMFOVEY-UHFFFAOYSA-N
XLogP2.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512933) is 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(CCCCCCl)C(=O)C2C1.
What is the InChIKey of 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is PHSRXKYEMFOVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9-7-10-11(8-9)13(17)15(12(10)16)6-4-2-3-5-14/h9-11H,2-8H2,1H3.
What are the key properties of 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 257.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).