buta-1,3-diene;1-methylpyrrolidin-2-one

C9H15NO — CID 155676528

IUPACbuta-1,3-diene;1-methylpyrrolidin-2-one
SMILESC=CC=C.CN1CCCC1=O
InChIInChI=1S/C5H9NO.C4H6/c1-6-4-2-3-5(6)7;1-3-4-2/h2-4H2,1H3;3-4H,1-2H2
InChIKeyKZAQYUQSTUKUGB-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.60
Rot. Bonds1

About buta-1,3-diene;1-methylpyrrolidin-2-one

buta-1,3-diene;1-methylpyrrolidin-2-one (PubChem CID 155676528) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is buta-1,3-diene;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Namebuta-1,3-diene;1-methylpyrrolidin-2-one
PubChem CID155676528
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Namebuta-1,3-diene;1-methylpyrrolidin-2-one
SMILESC=CC=C.CN1CCCC1=O
InChIInChI=1S/C5H9NO.C4H6/c1-6-4-2-3-5(6)7;1-3-4-2/h2-4H2,1H3;3-4H,1-2H2
InChIKeyKZAQYUQSTUKUGB-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;1-methylpyrrolidin-2-one?
The IUPAC name of buta-1,3-diene;1-methylpyrrolidin-2-one (CID 155676528) is buta-1,3-diene;1-methylpyrrolidin-2-one.
What is the SMILES notation for buta-1,3-diene;1-methylpyrrolidin-2-one?
The canonical SMILES for buta-1,3-diene;1-methylpyrrolidin-2-one is C=CC=C.CN1CCCC1=O.
What is the InChIKey of buta-1,3-diene;1-methylpyrrolidin-2-one?
The InChIKey is KZAQYUQSTUKUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C4H6/c1-6-4-2-3-5(6)7;1-3-4-2/h2-4H2,1H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;1-methylpyrrolidin-2-one?
buta-1,3-diene;1-methylpyrrolidin-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;1-methylpyrrolidin-2-one is sourced from PubChem (CID 155676528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).