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

C12H18ClNO2 — CID 114512912

IUPAC2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CCCCCl)C(=O)C2C1
InChIInChI=1S/C12H18ClNO2/c1-8-6-9-10(7-8)12(16)14(11(9)15)5-3-2-4-13/h8-10H,2-7H2,1H3
InChIKeyAEEGCDALNQLFRL-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.04
Rot. Bonds4

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

2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512912) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512912
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(CCCCCl)C(=O)C2C1
InChIInChI=1S/C12H18ClNO2/c1-8-6-9-10(7-8)12(16)14(11(9)15)5-3-2-4-13/h8-10H,2-7H2,1H3
InChIKeyAEEGCDALNQLFRL-UHFFFAOYSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.04
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-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512912) is 2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(CCCCCl)C(=O)C2C1.
What is the InChIKey of 2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is AEEGCDALNQLFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-8-6-9-10(7-8)12(16)14(11(9)15)5-3-2-4-13/h8-10H,2-7H2,1H3.
What are the key properties of 2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 243.73 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).