4-(5-bromo-2-methylphenyl)but-3-ynamide

C11H10BrNO — CID 170474091

IUPAC4-(5-bromo-2-methylphenyl)but-3-ynamide
SMILESCc1ccc(Br)cc1C#CCC(N)=O
InChIInChI=1S/C11H10BrNO/c1-8-5-6-10(12)7-9(8)3-2-4-11(13)14/h5-7H,4H2,1H3,(H2,13,14)
InChIKeyVPAJJIFJOIJMQG-UHFFFAOYSA-N
MW252.11 g/mol
LogP1.98
Rot. Bonds1

About 4-(5-bromo-2-methylphenyl)but-3-ynamide

4-(5-bromo-2-methylphenyl)but-3-ynamide (PubChem CID 170474091) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenyl)but-3-ynamide
PubChem CID170474091
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-(5-bromo-2-methylphenyl)but-3-ynamide
SMILESCc1ccc(Br)cc1C#CCC(N)=O
InChIInChI=1S/C11H10BrNO/c1-8-5-6-10(12)7-9(8)3-2-4-11(13)14/h5-7H,4H2,1H3,(H2,13,14)
InChIKeyVPAJJIFJOIJMQG-UHFFFAOYSA-N
XLogP1.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5-diamino-2-methylphenyl)but-3-ynamide
CID 170472996
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
4-(3-bromo-4-methylphenyl)but-3-ynamide
CID 170474096
4-(3-amino-2-methylphenyl)but-3-ynamide
CID 170472767
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
4-(2-fluoro-5-methyl-4-pyridinyl)but-3-ynamide
CID 170474123
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
4-(6-amino-5-methyl-3-pyridinyl)but-3-ynamide
CID 170472675
4-(4-amino-3-bromophenyl)but-3-ynamide
CID 170474119
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046
4-(5,6-diamino-4-methyl-3-pyridinyl)but-3-ynamide
CID 170473161

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylphenyl)but-3-ynamide?
The IUPAC name of 4-(5-bromo-2-methylphenyl)but-3-ynamide (CID 170474091) is 4-(5-bromo-2-methylphenyl)but-3-ynamide.
What is the SMILES notation for 4-(5-bromo-2-methylphenyl)but-3-ynamide?
The canonical SMILES for 4-(5-bromo-2-methylphenyl)but-3-ynamide is Cc1ccc(Br)cc1C#CCC(N)=O.
What is the InChIKey of 4-(5-bromo-2-methylphenyl)but-3-ynamide?
The InChIKey is VPAJJIFJOIJMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-8-5-6-10(12)7-9(8)3-2-4-11(13)14/h5-7H,4H2,1H3,(H2,13,14).
What are the key properties of 4-(5-bromo-2-methylphenyl)but-3-ynamide?
4-(5-bromo-2-methylphenyl)but-3-ynamide has a molecular weight of 252.11 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenyl)but-3-ynamide is sourced from PubChem (CID 170474091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).