(E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one

C13H10BrNO — CID 112618552

IUPAC(E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Br)c2cccnc12
InChIInChI=1S/C13H10BrNO/c1-9(16)4-5-10-6-7-12(14)11-3-2-8-15-13(10)11/h2-8H,1H3/b5-4+
InChIKeyQSVLHTCSLQSZBU-SNAWJCMRSA-N
MW276.13 g/mol
LogP3.60
Rot. Bonds2

About (E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one

(E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one (PubChem CID 112618552) has the molecular formula C13H10BrNO and a molecular weight of 276.13 g/mol. Its IUPAC name is (E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one
PubChem CID112618552
Molecular FormulaC13H10BrNO
Molecular Weight276.13 g/mol
Exact Mass274.99
IUPAC Name(E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Br)c2cccnc12
InChIInChI=1S/C13H10BrNO/c1-9(16)4-5-10-6-7-12(14)11-3-2-8-15-13(10)11/h2-8H,1H3/b5-4+
InChIKeyQSVLHTCSLQSZBU-SNAWJCMRSA-N
XLogP3.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 53.60
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)-4-(5-bromoquinolin-8-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one (CID 112618552) is (E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one is CC(=O)/C=C/c1ccc(Br)c2cccnc12.
What is the InChIKey of (E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one?
The InChIKey is QSVLHTCSLQSZBU-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H10BrNO/c1-9(16)4-5-10-6-7-12(14)11-3-2-8-15-13(10)11/h2-8H,1H3/b5-4+.
What are the key properties of (E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one?
(E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one has a molecular weight of 276.13 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-bromoquinolin-8-yl)but-3-en-2-one is sourced from PubChem (CID 112618552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).