(E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide

C14H16BrNO — CID 3033175

IUPAC(E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide
SMILESC/C(C(=O)NC1CC1)=C(/C)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO/c1-9(11-3-5-12(15)6-4-11)10(2)14(17)16-13-7-8-13/h3-6,13H,7-8H2,1-2H3,(H,16,17)/b10-9+
InChIKeyHBVSUMMDBHAAQS-MDZDMXLPSA-N
MW294.19 g/mol
LogP3.52
Rot. Bonds3

About (E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide

(E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide (PubChem CID 3033175) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide
PubChem CID3033175
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name(E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide
SMILESC/C(C(=O)NC1CC1)=C(/C)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO/c1-9(11-3-5-12(15)6-4-11)10(2)14(17)16-13-7-8-13/h3-6,13H,7-8H2,1-2H3,(H,16,17)/b10-9+
InChIKeyHBVSUMMDBHAAQS-MDZDMXLPSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-cyclopropyl-2-methylbut-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide (CID 3033175) is (E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide is C/C(C(=O)NC1CC1)=C(/C)c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide?
The InChIKey is HBVSUMMDBHAAQS-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-9(11-3-5-12(15)6-4-11)10(2)14(17)16-13-7-8-13/h3-6,13H,7-8H2,1-2H3,(H,16,17)/b10-9+.
What are the key properties of (E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide?
(E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide has a molecular weight of 294.19 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-cyclopropyl-2-methylbut-2-enamide is sourced from PubChem (CID 3033175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).