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

C12H18ClNO2 — CID 114512967

IUPAC2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1CCCCCCl
InChIInChI=1S/C12H18ClNO2/c13-7-2-1-3-8-14-11(15)9-5-4-6-10(9)12(14)16/h9-10H,1-8H2
InChIKeyGYXMCQBLSJPYFZ-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.18
Rot. Bonds5

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

2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512967) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512967
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1CCCCCCl
InChIInChI=1S/C12H18ClNO2/c13-7-2-1-3-8-14-11(15)9-5-4-6-10(9)12(14)16/h9-10H,1-8H2
InChIKeyGYXMCQBLSJPYFZ-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.18
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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Related Compounds

2-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 58799604
2-butyl-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 58834643
2-[3-(dimethylamino)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 67079613
2-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 68324002
2-(4-Chlorobutyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 89315529
2-(3-Chloropropyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 89315539
1-[3-(Chloromethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
CID 63395656
2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103065893
2-[2-(chloromethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103065894
2-[2-(chloromethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103065895
2-(4-oxohexyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 106801883
(3-Chloropyrrolidin-1-yl)-(2-methylcyclopentyl)methanone
CID 107183882

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512967) is 2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is O=C1C2CCCC2C(=O)N1CCCCCCl.
What is the InChIKey of 2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is GYXMCQBLSJPYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c13-7-2-1-3-8-14-11(15)9-5-4-6-10(9)12(14)16/h9-10H,1-8H2.
What are the key properties of 2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 243.73 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).