(E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione

C9H13NO2 — CID 23661148

IUPAC(E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione
SMILESCC(=O)/C=C/C(=O)N1CCCC1
InChIInChI=1S/C9H13NO2/c1-8(11)4-5-9(12)10-6-2-3-7-10/h4-5H,2-3,6-7H2,1H3/b5-4+
InChIKeySLYZGFAXJZJZHZ-SNAWJCMRSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds2

About (E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione

(E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione (PubChem CID 23661148) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione
PubChem CID23661148
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione
SMILESCC(=O)/C=C/C(=O)N1CCCC1
InChIInChI=1S/C9H13NO2/c1-8(11)4-5-9(12)10-6-2-3-7-10/h4-5H,2-3,6-7H2,1H3/b5-4+
InChIKeySLYZGFAXJZJZHZ-SNAWJCMRSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.75
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-pyrrolidin-1-ylpent-2-ene-1,4-dione?
The IUPAC name of (E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione (CID 23661148) is (E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione?
The canonical SMILES for (E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione is CC(=O)/C=C/C(=O)N1CCCC1.
What is the InChIKey of (E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione?
The InChIKey is SLYZGFAXJZJZHZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(11)4-5-9(12)10-6-2-3-7-10/h4-5H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of (E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione?
(E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione has a molecular weight of 167.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione is sourced from PubChem (CID 23661148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).