3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide

C12H12BrNO2 — CID 114389789

IUPAC3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide
SMILESC#CC(C)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H12BrNO2/c1-4-8(2)14-12(15)9-5-6-11(16-3)10(13)7-9/h1,5-8H,2-3H3,(H,14,15)
InChIKeyNVIDSUVGAHASJU-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.21
Rot. Bonds3

About 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide

3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide (PubChem CID 114389789) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide
PubChem CID114389789
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide
SMILESC#CC(C)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H12BrNO2/c1-4-8(2)14-12(15)9-5-6-11(16-3)10(13)7-9/h1,5-8H,2-3H3,(H,14,15)
InChIKeyNVIDSUVGAHASJU-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(3-bromo-4-methoxybenzoyl)amino]propanoate
CID 47337375
3-bromo-N-[1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 60661014
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
3-bromo-4-methoxy-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739360
3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
CID 114299525
3-bromo-N-(3-ethylpentan-2-yl)-4-methoxybenzamide
CID 63837987
3-bromo-N-[(2R)-2-hydroxypropyl]-4-methoxybenzamide
CID 83031955
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
3-bromo-N-(1-cyclohexylethyl)-4-methoxybenzamide
CID 62407763
3-bromo-4-methoxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 60776178
3-bromo-N-[1-(3-bromophenyl)ethyl]-4-methoxybenzamide
CID 46585346

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide (CID 114389789) is 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide is C#CC(C)NC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide?
The InChIKey is NVIDSUVGAHASJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-4-8(2)14-12(15)9-5-6-11(16-3)10(13)7-9/h1,5-8H,2-3H3,(H,14,15).
What are the key properties of 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide?
3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide has a molecular weight of 282.14 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-but-3-yn-2-yl-4-methoxybenzamide is sourced from PubChem (CID 114389789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).