3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione

C15H19NO2 — CID 123511130

IUPAC3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione
SMILESC=CC=CC1=C(C)C(=O)N(CC2CC2(C)C)C1=O
InChIInChI=1S/C15H19NO2/c1-5-6-7-12-10(2)13(17)16(14(12)18)9-11-8-15(11,3)4/h5-7,11H,1,8-9H2,2-4H3
InChIKeyKQBZCPSZJFCABJ-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.46
Rot. Bonds4

About 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione

3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione (PubChem CID 123511130) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione
PubChem CID123511130
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione
SMILESC=CC=CC1=C(C)C(=O)N(CC2CC2(C)C)C1=O
InChIInChI=1S/C15H19NO2/c1-5-6-7-12-10(2)13(17)16(14(12)18)9-11-8-15(11,3)4/h5-7,11H,1,8-9H2,2-4H3
InChIKeyKQBZCPSZJFCABJ-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z)-buta-1,3-dienyl]-3-methylcyclohexa-2,5-diene-1,4-dione
CID 146361044
1-[(1Z)-buta-1,3-dienyl]-2,3-dimethyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
CID 144789889
4-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1,3-dihydropyrrol-2-one
CID 146312753
1,1-dimethyl-2-prop-2-enylcyclopropane
CID 534921
3-[(1Z)-buta-1,3-dienyl]-2-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 167170644
6-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3,7-trimethyl-5-[(Z)-prop-1-enyl]-3H-azepin-2-one;ethane
CID 142050554
(6S)-5-[(1Z)-buta-1,3-dienyl]-4,7,7-trimethylspiro[2.4]hept-4-en-6-amine
CID 166915033
1-[(2,2-dimethylcyclopropyl)methyl]-3-methylpyrazol-4-amine
CID 165472336
1-[(1Z)-buta-1,3-dienyl]-3-ethynyl-2-methyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
CID 144521028
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E)-3-methylocta-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
CID 138546600
1-[[(1S)-2,2-dichlorocyclopropyl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 51726383
4-[4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-oxo-2H-pyrrol-1-yl]-N-formylpentanamide
CID 170572756

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione?
The IUPAC name of 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione (CID 123511130) is 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione?
The canonical SMILES for 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione is C=CC=CC1=C(C)C(=O)N(CC2CC2(C)C)C1=O.
What is the InChIKey of 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione?
The InChIKey is KQBZCPSZJFCABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-5-6-7-12-10(2)13(17)16(14(12)18)9-11-8-15(11,3)4/h5-7,11H,1,8-9H2,2-4H3.
What are the key properties of 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione?
3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione has a molecular weight of 245.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dienyl-1-[(2,2-dimethylcyclopropyl)methyl]-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 123511130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).