(E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one

C12H14BrNO — CID 2277398

IUPAC(E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one
SMILESCC(C)N/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO/c1-9(2)14-8-7-12(15)10-3-5-11(13)6-4-10/h3-9,14H,1-2H3/b8-7+
InChIKeyOTXPZPJRXCYPOW-BQYQJAHWSA-N
MW268.15 g/mol
LogP3.14
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one (PubChem CID 2277398) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one
PubChem CID2277398
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one
SMILESCC(C)N/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO/c1-9(2)14-8-7-12(15)10-3-5-11(13)6-4-10/h3-9,14H,1-2H3/b8-7+
InChIKeyOTXPZPJRXCYPOW-BQYQJAHWSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.14
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)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one (CID 2277398) is (E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one is CC(C)N/C=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one?
The InChIKey is OTXPZPJRXCYPOW-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-9(2)14-8-7-12(15)10-3-5-11(13)6-4-10/h3-9,14H,1-2H3/b8-7+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one has a molecular weight of 268.15 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(propan-2-ylamino)prop-2-en-1-one is sourced from PubChem (CID 2277398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).