3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione

C14H15N2O4+ — CID 163231405

IUPAC3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCC/C=[N+]2\C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C14H15N2O4/c1-9-7-11(17)15(13(9)19)5-3-4-6-16-12(18)8-10(2)14(16)20/h5,7-8H,3-4,6H2,1-2H3/q+1/b15-5+
InChIKeySVXOIVIHZPXWTK-PJQLUOCWSA-N
MW275.28 g/mol
LogP0.18
Rot. Bonds4

About 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione

3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione (PubChem CID 163231405) has the molecular formula C14H15N2O4+ and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione
PubChem CID163231405
Molecular FormulaC14H15N2O4+
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCC/C=[N+]2\C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C14H15N2O4/c1-9-7-11(17)15(13(9)19)5-3-4-6-16-12(18)8-10(2)14(16)20/h5,7-8H,3-4,6H2,1-2H3/q+1/b15-5+
InChIKeySVXOIVIHZPXWTK-PJQLUOCWSA-N
XLogP0.18
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[bis(trimethylsilyl)amino]propyl]-3-methylpyrrole-2,5-dione
CID 67080004
3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
CID 67882651
3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
CID 67764127
4-(3-methyl-2,5-dioxopyrrol-1-yl)butanamide
CID 60864499
1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione
CID 153371752
bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354
1-[4,4-bis(2-methylbutan-2-ylperoxy)pentyl]-3-methylpyrrole-2,5-dione
CID 57198051
3-methyl-1-[4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]heptyl]pyrrole-2,5-dione
CID 135308237
3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione
CID 20692340
3-methyl-1-pent-3-ynylpyrrole-2,5-dione
CID 116644373
3-methyl-1-[7-(3-methyl-2,5-dioxopyrrol-1-yl)-2,6-dioxoheptyl]pyrrole-2,5-dione
CID 58898523
tert-butyl 6-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoate
CID 155322473

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione (CID 163231405) is 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione is CC1=CC(=O)N(CCC/C=[N+]2\C(=O)C=C(C)C2=O)C1=O.
What is the InChIKey of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione?
The InChIKey is SVXOIVIHZPXWTK-PJQLUOCWSA-N. The full InChI is InChI=1S/C14H15N2O4/c1-9-7-11(17)15(13(9)19)5-3-4-6-16-12(18)8-10(2)14(16)20/h5,7-8H,3-4,6H2,1-2H3/q+1/b15-5+.
What are the key properties of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione?
3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione has a molecular weight of 275.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione is sourced from PubChem (CID 163231405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).