(E)-N-(5-bromo-2-methylphenyl)but-2-enamide

C11H12BrNO — CID 43806497

IUPAC(E)-N-(5-bromo-2-methylphenyl)but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C11H12BrNO/c1-3-4-11(14)13-10-7-9(12)6-5-8(10)2/h3-7H,1-2H3,(H,13,14)/b4-3+
InChIKeyDMYCWIWMJPDSSK-ONEGZZNKSA-N
MW254.13 g/mol
LogP3.27
Rot. Bonds2

About (E)-N-(5-bromo-2-methylphenyl)but-2-enamide

(E)-N-(5-bromo-2-methylphenyl)but-2-enamide (PubChem CID 43806497) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is (E)-N-(5-bromo-2-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-2-methylphenyl)but-2-enamide
PubChem CID43806497
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name(E)-N-(5-bromo-2-methylphenyl)but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C11H12BrNO/c1-3-4-11(14)13-10-7-9(12)6-5-8(10)2/h3-7H,1-2H3,(H,13,14)/b4-3+
InChIKeyDMYCWIWMJPDSSK-ONEGZZNKSA-N
XLogP3.27
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 ≤ 53.27
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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Related Compounds

N-(5-bromo-2-chlorophenyl)but-2-enamide
CID 76977308
(E)-N-(4-bromo-2-cyanophenyl)but-2-enamide
CID 82708502
3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide
CID 112729428
N-(5-bromo-2-methylphenyl)-1-cyanoformamide
CID 115171914
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
N-(5-bromo-2-methylphenyl)-4-methylbenzamide
CID 43806352
(2E,4E)-N-(5-chloro-2-methylphenyl)hexa-2,4-dienamide
CID 9403286
N-(5-bromo-2-methylphenyl)-4-chlorobutanamide
CID 63307861
2-amino-N-(5-bromo-2-methylphenyl)propanamide;hydrochloride
CID 119279910
N-(5-bromo-2-methylphenyl)-2,6-dihydroxybenzamide
CID 107688790
(E)-N-(2-bromo-4-chlorophenyl)but-2-enamide
CID 81027410
N-(4-bromo-2-methylphenyl)prop-2-enamide
CID 43134251

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-bromo-2-methylphenyl)but-2-enamide?
The IUPAC name of (E)-N-(5-bromo-2-methylphenyl)but-2-enamide (CID 43806497) is (E)-N-(5-bromo-2-methylphenyl)but-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-2-methylphenyl)but-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-2-methylphenyl)but-2-enamide is C/C=C/C(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of (E)-N-(5-bromo-2-methylphenyl)but-2-enamide?
The InChIKey is DMYCWIWMJPDSSK-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-3-4-11(14)13-10-7-9(12)6-5-8(10)2/h3-7H,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-N-(5-bromo-2-methylphenyl)but-2-enamide?
(E)-N-(5-bromo-2-methylphenyl)but-2-enamide has a molecular weight of 254.13 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-bromo-2-methylphenyl)but-2-enamide is sourced from PubChem (CID 43806497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).