(E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide

C14H16BrNO — CID 3033178

IUPAC(E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide
SMILESC=CCNC(=O)/C(C)=C(\C)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h4-8H,1,9H2,2-3H3,(H,16,17)/b11-10+
InChIKeyBYGZBJDMQOOULC-ZHACJKMWSA-N
MW294.19 g/mol
LogP3.54
Rot. Bonds4

About (E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide

(E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide (PubChem CID 3033178) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide
PubChem CID3033178
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name(E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide
SMILESC=CCNC(=O)/C(C)=C(\C)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h4-8H,1,9H2,2-3H3,(H,16,17)/b11-10+
InChIKeyBYGZBJDMQOOULC-ZHACJKMWSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-2-methyl-N-prop-2-enylbut-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide (CID 3033178) is (E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide is C=CCNC(=O)/C(C)=C(\C)c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide?
The InChIKey is BYGZBJDMQOOULC-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h4-8H,1,9H2,2-3H3,(H,16,17)/b11-10+.
What are the key properties of (E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide?
(E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide has a molecular weight of 294.19 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-2-methyl-N-prop-2-enylbut-2-enamide is sourced from PubChem (CID 3033178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).