(E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide

C18H13BrN2O — CID 998416

IUPAC(E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1cnc2ccccc2c1
InChIInChI=1S/C18H13BrN2O/c19-15-8-5-13(6-9-15)7-10-18(22)21-16-11-14-3-1-2-4-17(14)20-12-16/h1-12H,(H,21,22)/b10-7+
InChIKeyQTXZMQUHYOCPCY-JXMROGBWSA-N
MW353.22 g/mol
LogP4.65
Rot. Bonds3

About (E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide

(E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide (PubChem CID 998416) has the molecular formula C18H13BrN2O and a molecular weight of 353.22 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide
PubChem CID998416
Molecular FormulaC18H13BrN2O
Molecular Weight353.22 g/mol
Exact Mass352.02
IUPAC Name(E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1cnc2ccccc2c1
InChIInChI=1S/C18H13BrN2O/c19-15-8-5-13(6-9-15)7-10-18(22)21-16-11-14-3-1-2-4-17(14)20-12-16/h1-12H,(H,21,22)/b10-7+
InChIKeyQTXZMQUHYOCPCY-JXMROGBWSA-N
XLogP4.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.65
H-Bond Donors ≤ 51
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)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide (CID 998416) is (E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)Nc1cnc2ccccc2c1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide?
The InChIKey is QTXZMQUHYOCPCY-JXMROGBWSA-N. The full InChI is InChI=1S/C18H13BrN2O/c19-15-8-5-13(6-9-15)7-10-18(22)21-16-11-14-3-1-2-4-17(14)20-12-16/h1-12H,(H,21,22)/b10-7+.
What are the key properties of (E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide?
(E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide has a molecular weight of 353.22 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-quinolin-3-ylprop-2-enamide is sourced from PubChem (CID 998416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).