ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione

C17H28N2O3 — CID 145076820

IUPACethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
SMILESCC.CC1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C15H22N2O3.C2H6/c1-12-8-10-16(11-12)13(18)5-3-2-4-9-17-14(19)6-7-15(17)20;1-2/h6-7,12H,2-5,8-11H2,1H3;1-2H3
InChIKeyYLJZIKYCURLORK-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.37
Rot. Bonds6

About ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione

ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione (PubChem CID 145076820) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
PubChem CID145076820
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nameethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
SMILESCC.CC1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)C1
InChIInChI=1S/C15H22N2O3.C2H6/c1-12-8-10-16(11-12)13(18)5-3-2-4-9-17-14(19)6-7-15(17)20;1-2/h6-7,12H,2-5,8-11H2,1H3;1-2H3
InChIKeyYLJZIKYCURLORK-UHFFFAOYSA-N
XLogP2.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 121327411
1-[6-oxo-6-[(3R)-3-propan-2-ylpyrrolidin-1-yl]hexyl]pyrrole-2,5-dione
CID 134403317
3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione
CID 134403475
1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 134403407
6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen
CID 145076492
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
1-(3-tert-butylpyrrolidin-1-yl)-13-(2-methylidene-5-oxopyrrol-1-yl)tridecane-1,8-dione
CID 157058851
1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde
CID 144703044
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
CID 145076573
CID 170745532
CID 170745532

Frequently Asked Questions

What is the IUPAC name of ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione?
The IUPAC name of ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione (CID 145076820) is ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione.
What is the SMILES notation for ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione?
The canonical SMILES for ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione is CC.CC1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)C1.
What is the InChIKey of ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione?
The InChIKey is YLJZIKYCURLORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.C2H6/c1-12-8-10-16(11-12)13(18)5-3-2-4-9-17-14(19)6-7-15(17)20;1-2/h6-7,12H,2-5,8-11H2,1H3;1-2H3.
What are the key properties of ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione?
ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione has a molecular weight of 308.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 145076820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).