4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione

C17H22N2O3 — CID 59887623

IUPAC4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione
SMILESCN1CCCC1=CC1=C(O)C(=O)C(C=C2CCCN2C)C1=O
InChIInChI=1S/C17H22N2O3/c1-18-7-3-5-11(18)9-13-15(20)14(17(22)16(13)21)10-12-6-4-8-19(12)2/h9-10,13,22H,3-8H2,1-2H3
InChIKeyCTRHLHSUDPHALA-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.79
Rot. Bonds2

About 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione

4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione (PubChem CID 59887623) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione
PubChem CID59887623
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione
SMILESCN1CCCC1=CC1=C(O)C(=O)C(C=C2CCCN2C)C1=O
InChIInChI=1S/C17H22N2O3/c1-18-7-3-5-11(18)9-13-15(20)14(17(22)16(13)21)10-12-6-4-8-19(12)2/h9-10,13,22H,3-8H2,1-2H3
InChIKeyCTRHLHSUDPHALA-UHFFFAOYSA-N
XLogP1.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;(Z)-(1-methylpyrrolidin-2-ylidene)methanol
CID 142164978
(2E)-2-(1-methylpyrrolidin-2-ylidene)acetaldehyde
CID 45092485
methyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)acetate
CID 74890594
(5Z)-3-methyl-5-[(2Z)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 7261245
1-methylpyrrolidin-2-one;nitric acid
CID 71426471
1-methylpyrrolidin-2-one;propan-1-ol
CID 22151758
methanesulfonic acid;1-methyl-2-octylidenepyrrolidine
CID 175874636
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;1-methylpyrrolidin-2-one
CID 158455551
(4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one
CID 45045650
1-methyl-5-[(Z)-(1-methylpyrrolidin-2-ylidene)methyl]-4-nitropyrazole
CID 1423020
1-methylpyrrolidin-2-one;urea
CID 141281161
methanethiol;1-methylpyrrolidin-2-one
CID 174894965

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione (CID 59887623) is 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione is CN1CCCC1=CC1=C(O)C(=O)C(C=C2CCCN2C)C1=O.
What is the InChIKey of 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione?
The InChIKey is CTRHLHSUDPHALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-18-7-3-5-11(18)9-13-15(20)14(17(22)16(13)21)10-12-6-4-8-19(12)2/h9-10,13,22H,3-8H2,1-2H3.
What are the key properties of 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione?
4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione has a molecular weight of 302.37 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 59887623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).