(E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide

C12H13BrN2O — CID 143713446

IUPAC(E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide
SMILES[H]/N=C/C(C)=C(/Br)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C12H13BrN2O/c1-8-4-3-5-10(6-8)15-12(16)11(13)9(2)7-14/h3-7,14H,1-2H3,(H,15,16)/b11-9+,14-7+
InChIKeyRCRRYOKGDCSQPE-FRVKRSESSA-N
MW281.15 g/mol
LogP3.25
Rot. Bonds3

About (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide

(E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide (PubChem CID 143713446) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide
PubChem CID143713446
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name(E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide
SMILES[H]/N=C/C(C)=C(/Br)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C12H13BrN2O/c1-8-4-3-5-10(6-8)15-12(16)11(13)9(2)7-14/h3-7,14H,1-2H3,(H,15,16)/b11-9+,14-7+
InChIKeyRCRRYOKGDCSQPE-FRVKRSESSA-N
XLogP3.25
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-(3-methylphenyl)acetamide
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N-(3-hydroxyphenyl)-N'-(3-methylphenyl)oxamide
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N-(3-methylphenyl)-2-oxo-2-phenylacetamide
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(2E)-N-(3-methylphenyl)-2-prop-1-en-2-ylpenta-2,4-dienamide
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2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide
CID 78119677
N'-(2,6-difluorophenyl)-N-(3-methylphenyl)oxamide
CID 108515662
N'-(3-methylphenyl)-N-prop-2-enyloxamide
CID 2290778
2-(azetidin-3-ylidene)-N-(3-methylphenyl)propanamide
CID 116674576
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
methyl (Z)-3-(3-methylanilino)but-2-enoate
CID 129322620

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide?
The IUPAC name of (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide (CID 143713446) is (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide.
What is the SMILES notation for (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide?
The canonical SMILES for (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide is [H]/N=C/C(C)=C(/Br)C(=O)Nc1cccc(C)c1.
What is the InChIKey of (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide?
The InChIKey is RCRRYOKGDCSQPE-FRVKRSESSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-8-4-3-5-10(6-8)15-12(16)11(13)9(2)7-14/h3-7,14H,1-2H3,(H,15,16)/b11-9+,14-7+.
What are the key properties of (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide?
(E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide has a molecular weight of 281.15 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-4-imino-3-methyl-N-(3-methylphenyl)but-2-enamide is sourced from PubChem (CID 143713446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).