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

C11H12BrNO — CID 532095

IUPACN-(4-bromophenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-8(2)7-11(14)13-10-5-3-9(12)4-6-10/h3-7H,1-2H3,(H,13,14)
InChIKeyBJPQRVCCAISNSI-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.35
Rot. Bonds2

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

N-(4-bromophenyl)-3-methylbut-2-enamide (PubChem CID 532095) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-methylbut-2-enamide
PubChem CID532095
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC NameN-(4-bromophenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-8(2)7-11(14)13-10-5-3-9(12)4-6-10/h3-7H,1-2H3,(H,13,14)
InChIKeyBJPQRVCCAISNSI-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.35
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 N-(4-bromophenyl)-3-methylbut-2-enamide?
The IUPAC name of N-(4-bromophenyl)-3-methylbut-2-enamide (CID 532095) is N-(4-bromophenyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(4-bromophenyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(4-bromophenyl)-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-methylbut-2-enamide?
The InChIKey is BJPQRVCCAISNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-8(2)7-11(14)13-10-5-3-9(12)4-6-10/h3-7H,1-2H3,(H,13,14).
What are the key properties of N-(4-bromophenyl)-3-methylbut-2-enamide?
N-(4-bromophenyl)-3-methylbut-2-enamide has a molecular weight of 254.13 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-methylbut-2-enamide is sourced from PubChem (CID 532095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).