(E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione

C14H22N2O2 — CID 71000148

IUPAC(E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione
SMILESCC1CCCN1C(=O)/C=C/C(=O)N1CCCC1C
InChIInChI=1S/C14H22N2O2/c1-11-5-3-9-15(11)13(17)7-8-14(18)16-10-4-6-12(16)2/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyLMHPINGONNFYHH-BQYQJAHWSA-N
MW250.34 g/mol
LogP1.56
Rot. Bonds2

About (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione

(E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione (PubChem CID 71000148) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione
PubChem CID71000148
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione
SMILESCC1CCCN1C(=O)/C=C/C(=O)N1CCCC1C
InChIInChI=1S/C14H22N2O2/c1-11-5-3-9-15(11)13(17)7-8-14(18)16-10-4-6-12(16)2/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyLMHPINGONNFYHH-BQYQJAHWSA-N
XLogP1.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione (CID 71000148) is (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione is CC1CCCN1C(=O)/C=C/C(=O)N1CCCC1C.
What is the InChIKey of (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione?
The InChIKey is LMHPINGONNFYHH-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11-5-3-9-15(11)13(17)7-8-14(18)16-10-4-6-12(16)2/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+.
What are the key properties of (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione?
(E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione has a molecular weight of 250.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-bis(2-methylpyrrolidin-1-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 71000148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).