2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione

C16H19NO3 — CID 145259221

IUPAC2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione
SMILESC=C1C=CC(=O)N1CCCC(C)CC1C(=O)C=CC1=O
InChIInChI=1S/C16H19NO3/c1-11(10-13-14(18)6-7-15(13)19)4-3-9-17-12(2)5-8-16(17)20/h5-8,11,13H,2-4,9-10H2,1H3
InChIKeyNPYSRMUBXCVEPW-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.03
Rot. Bonds6

About 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione

2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione (PubChem CID 145259221) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione
PubChem CID145259221
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione
SMILESC=C1C=CC(=O)N1CCCC(C)CC1C(=O)C=CC1=O
InChIInChI=1S/C16H19NO3/c1-11(10-13-14(18)6-7-15(13)19)4-3-9-17-12(2)5-8-16(17)20/h5-8,11,13H,2-4,9-10H2,1H3
InChIKeyNPYSRMUBXCVEPW-UHFFFAOYSA-N
XLogP2.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2,5-Dioxocyclopent-3-en-1-yl)hexyl]pyrrole-2,5-dione
CID 53833228
(Z)-12-(2-methylidene-5-oxopyrrol-1-yl)dodec-3-ene-2,5-dione
CID 89246739
1-[5-(2,5-Dioxocyclopent-3-en-1-yl)-4-methylpentyl]pyrrole-2,5-dione
CID 126582004
5-Methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one
CID 126752283
N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide
CID 139469922
(2S)-2-butyl-4-methyl-N-[(3Z,5E)-6-methylnona-1,3,5-trien-5-yl]-N-(2-oxopropyl)hexanamide
CID 141869850
(3Z)-4-acetyl-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-1-(3-methylbutyl)-3-[(3E,5Z)-3-methylhepta-3,5-dien-2-ylidene]pyrrol-2-one;ethane;2,6,10-trimethyltridecane
CID 144342966
1-[(4-Acetylcyclohexyl)methyl]-5-methylidenepyrrol-2-one;ethane
CID 144604077
1-[(4-Acetylcyclohexyl)methyl]-5-methylidenepyrrol-2-one
CID 144604078
2-[6-[3-Heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione
CID 144819237
5-Methylidene-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrol-2-one
CID 148256725
3,7-Dimethyl-1-[2-(4-oxocyclohexyl)ethyl]indole-2,6-dione
CID 151102377

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione (CID 145259221) is 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione is C=C1C=CC(=O)N1CCCC(C)CC1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione?
The InChIKey is NPYSRMUBXCVEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(10-13-14(18)6-7-15(13)19)4-3-9-17-12(2)5-8-16(17)20/h5-8,11,13H,2-4,9-10H2,1H3.
What are the key properties of 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione?
2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione has a molecular weight of 273.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(2-methylidene-5-oxopyrrol-1-yl)pentyl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 145259221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).