(4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione

C11H12BrNO2 — CID 142616225

IUPAC(4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1\C(=C)C(=O)N(CCCBr)C1=O
InChIInChI=1S/C11H12BrNO2/c1-3-5-9-8(2)10(14)13(11(9)15)7-4-6-12/h3,5H,1-2,4,6-7H2/b9-5+
InChIKeyLEWXCMKYSPZFAB-WEVVVXLNSA-N
MW270.13 g/mol
LogP1.81
Rot. Bonds4

About (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione

(4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione (PubChem CID 142616225) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione
PubChem CID142616225
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1\C(=C)C(=O)N(CCCBr)C1=O
InChIInChI=1S/C11H12BrNO2/c1-3-5-9-8(2)10(14)13(11(9)15)7-4-6-12/h3,5H,1-2,4,6-7H2/b9-5+
InChIKeyLEWXCMKYSPZFAB-WEVVVXLNSA-N
XLogP1.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
The IUPAC name of (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione (CID 142616225) is (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
The canonical SMILES for (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione is C=C/C=C1\C(=C)C(=O)N(CCCBr)C1=O.
What is the InChIKey of (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
The InChIKey is LEWXCMKYSPZFAB-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-3-5-9-8(2)10(14)13(11(9)15)7-4-6-12/h3,5H,1-2,4,6-7H2/b9-5+.
What are the key properties of (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
(4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione has a molecular weight of 270.13 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromopropyl)-3-methylidene-4-prop-2-enylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 142616225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).