(E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one

C16H15BrN2O — CID 6340570

IUPAC(E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one
SMILESCC/C(=C\C(=O)c1ccncc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O/c1-2-14(19-15-5-3-13(17)4-6-15)11-16(20)12-7-9-18-10-8-12/h3-11,19H,2H2,1H3/b14-11+
InChIKeyTXEWYOZIGKZYNI-SDNWHVSQSA-N
MW331.21 g/mol
LogP4.43
Rot. Bonds5

About (E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one

(E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one (PubChem CID 6340570) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is (E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one
PubChem CID6340570
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name(E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one
SMILESCC/C(=C\C(=O)c1ccncc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O/c1-2-14(19-15-5-3-13(17)4-6-15)11-16(20)12-7-9-18-10-8-12/h3-11,19H,2H2,1H3/b14-11+
InChIKeyTXEWYOZIGKZYNI-SDNWHVSQSA-N
XLogP4.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one?
The IUPAC name of (E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one (CID 6340570) is (E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one is CC/C(=C\C(=O)c1ccncc1)Nc1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one?
The InChIKey is TXEWYOZIGKZYNI-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-2-14(19-15-5-3-13(17)4-6-15)11-16(20)12-7-9-18-10-8-12/h3-11,19H,2H2,1H3/b14-11+.
What are the key properties of (E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one?
(E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one has a molecular weight of 331.21 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromoanilino)-1-pyridin-4-ylpent-2-en-1-one is sourced from PubChem (CID 6340570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).