2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide

C12H13NO3 — CID 107689396

IUPAC2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1c(O)cccc1O
InChIInChI=1S/C12H13NO3/c1-4-12(2,3)13-11(16)10-8(14)6-5-7-9(10)15/h1,5-7,14-15H,2-3H3,(H,13,16)
InChIKeyCPNCUABOZACWEE-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.24
Rot. Bonds2

About 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide

2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide (PubChem CID 107689396) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide.

Molecular Properties

Compound Name2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide
PubChem CID107689396
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1c(O)cccc1O
InChIInChI=1S/C12H13NO3/c1-4-12(2,3)13-11(16)10-8(14)6-5-7-9(10)15/h1,5-7,14-15H,2-3H3,(H,13,16)
InChIKeyCPNCUABOZACWEE-UHFFFAOYSA-N
XLogP1.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
CID 63999734
N-(1-bromo-2-methylpropan-2-yl)-2,6-dihydroxybenzamide
CID 107691089
N-(1-chloro-2-methylpropan-2-yl)-2,6-dihydroxybenzamide
CID 107691058
2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide
CID 79885632
N-tert-butyl-2,6-dichlorobenzamide
CID 690474
N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide
CID 107688677
N-(2-methylbut-3-yn-2-yl)furan-3-carboxamide
CID 63998131
4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide
CID 114088227
3,5-dibromo-N-(2-methylbut-3-yn-2-yl)benzamide
CID 103908693
N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide
CID 106168770
N-[3-(aminomethyl)pentan-3-yl]-2,6-dihydroxybenzamide
CID 107690286
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
CID 107867672

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide?
The IUPAC name of 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide (CID 107689396) is 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide.
What is the SMILES notation for 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide?
The canonical SMILES for 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide is C#CC(C)(C)NC(=O)c1c(O)cccc1O.
What is the InChIKey of 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide?
The InChIKey is CPNCUABOZACWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-4-12(2,3)13-11(16)10-8(14)6-5-7-9(10)15/h1,5-7,14-15H,2-3H3,(H,13,16).
What are the key properties of 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide?
2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide has a molecular weight of 219.24 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide is sourced from PubChem (CID 107689396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).