6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide

C17H16BrNO — CID 115749088

IUPAC6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
SMILESC#CCC(CC)NC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H16BrNO/c1-3-5-16(4-2)19-17(20)14-7-6-13-11-15(18)9-8-12(13)10-14/h1,6-11,16H,4-5H2,2H3,(H,19,20)
InChIKeyUQTXSVJVWKNPLC-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.13
Rot. Bonds4

About 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide

6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide (PubChem CID 115749088) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
PubChem CID115749088
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
SMILESC#CCC(CC)NC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H16BrNO/c1-3-5-16(4-2)19-17(20)14-7-6-13-11-15(18)9-8-12(13)10-14/h1,6-11,16H,4-5H2,2H3,(H,19,20)
InChIKeyUQTXSVJVWKNPLC-UHFFFAOYSA-N
XLogP4.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.13
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

3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
CID 103707650
6-bromo-N-(1,3-dihydroxypropan-2-yl)naphthalene-2-carboxamide
CID 115354026
6-bromo-N-(3-ethylpentan-2-yl)naphthalene-2-carboxamide
CID 115354010
(2R)-2-[(6-bromonaphthalene-2-carbonyl)amino]butanoic acid
CID 115353671
3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
CID 115647116
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide
CID 115647299
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283
3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245
6-bromo-N-(3-oxopentan-2-yl)naphthalene-2-carboxamide
CID 115353882
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
N-hex-5-yn-3-ylpyridazine-4-carboxamide
CID 115769387
N-[(2R)-1-aminopropan-2-yl]-6-bromonaphthalene-2-carboxamide
CID 104877086

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide?
The IUPAC name of 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide (CID 115749088) is 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide?
The canonical SMILES for 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide is C#CCC(CC)NC(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide?
The InChIKey is UQTXSVJVWKNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-3-5-16(4-2)19-17(20)14-7-6-13-11-15(18)9-8-12(13)10-14/h1,6-11,16H,4-5H2,2H3,(H,19,20).
What are the key properties of 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide?
6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide has a molecular weight of 330.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide is sourced from PubChem (CID 115749088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).