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

C12H16ClNO2 — CID 103065893

IUPAC2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C(CCl)CN1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C12H16ClNO2/c1-7-3-9-10(4-7)12(16)14(11(9)15)6-8(2)5-13/h7,9-10H,2-6H2,1H3
InChIKeyVDSVWEJXWMWDLZ-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.81
Rot. Bonds3

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

2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103065893) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103065893
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C(CCl)CN1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C12H16ClNO2/c1-7-3-9-10(4-7)12(16)14(11(9)15)6-8(2)5-13/h7,9-10H,2-6H2,1H3
InChIKeyVDSVWEJXWMWDLZ-UHFFFAOYSA-N
XLogP1.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methylprop-2-en-1-yl)hexahydrocyclopenta[c]pyrrol-1(2H)-one
CID 53795728
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-[2-(aminomethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103073107
2-(5-chloro-3-methylpentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113594474
2-(3-chloropropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512911
2-(4-chlorobutyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512912
2-(6-chlorohexyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512920
2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512921
2-(2-chloroethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512924
2-(3-chloro-2-methylpropyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512926
2-(5-chloropentyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512933

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103065893) is 2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is C=C(CCl)CN1C(=O)C2CC(C)CC2C1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is VDSVWEJXWMWDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7-3-9-10(4-7)12(16)14(11(9)15)6-8(2)5-13/h7,9-10H,2-6H2,1H3.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 241.72 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103065893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).