4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide

C12H15BrN2O — CID 115647133

IUPAC4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide
SMILESC#CCC(CC)NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H15BrN2O/c1-4-6-10(5-2)14-12(16)11-7-9(13)8-15(11)3/h1,7-8,10H,5-6H2,2-3H3,(H,14,16)
InChIKeyWLTAUMYPFMWBOM-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.32
Rot. Bonds4

About 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide

4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide (PubChem CID 115647133) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide
PubChem CID115647133
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide
SMILESC#CCC(CC)NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H15BrN2O/c1-4-6-10(5-2)14-12(16)11-7-9(13)8-15(11)3/h1,7-8,10H,5-6H2,2-3H3,(H,14,16)
InChIKeyWLTAUMYPFMWBOM-UHFFFAOYSA-N
XLogP2.32
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.32
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

4-bromo-N-hex-1-yn-3-yl-1-methylpyrrole-2-carboxamide
CID 103529082
4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818
methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate
CID 60701457
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79250303
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
CID 115749088
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
4-bromo-1-methyl-N'-(2-methylbutanoyl)pyrrole-2-carbohydrazide
CID 42938791
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 43208807
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide (CID 115647133) is 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide is C#CCC(CC)NC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide?
The InChIKey is WLTAUMYPFMWBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-4-6-10(5-2)14-12(16)11-7-9(13)8-15(11)3/h1,7-8,10H,5-6H2,2-3H3,(H,14,16).
What are the key properties of 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide?
4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide has a molecular weight of 283.17 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-hex-5-yn-3-yl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 115647133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).