N-but-2-ynyl-3,4-dihydroxybenzamide

C11H11NO3 — CID 103957730

IUPACN-but-2-ynyl-3,4-dihydroxybenzamide
SMILESCC#CCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H11NO3/c1-2-3-6-12-11(15)8-4-5-9(13)10(14)7-8/h4-5,7,13-14H,6H2,1H3,(H,12,15)
InChIKeyIENRSBRGDUGPGK-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.85
Rot. Bonds2

About N-but-2-ynyl-3,4-dihydroxybenzamide

N-but-2-ynyl-3,4-dihydroxybenzamide (PubChem CID 103957730) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is N-but-2-ynyl-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-but-2-ynyl-3,4-dihydroxybenzamide
PubChem CID103957730
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC NameN-but-2-ynyl-3,4-dihydroxybenzamide
SMILESCC#CCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H11NO3/c1-2-3-6-12-11(15)8-4-5-9(13)10(14)7-8/h4-5,7,13-14H,6H2,1H3,(H,12,15)
InChIKeyIENRSBRGDUGPGK-UHFFFAOYSA-N
XLogP0.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-but-2-ynyl-3-hydroxy-4-methylbenzamide
CID 115993868
5-bromo-N-but-2-ynyl-2-hydroxybenzamide
CID 103871171
N-but-2-ynyl-4-fluorobenzamide
CID 115866848
4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
CID 104581098
N-but-2-ynyl-2,6-dichloropyridine-4-carboxamide
CID 115866916
3,4-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 103955565
4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
CID 115866905
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
CID 107728714
3,4-dihydroxy-N-[2-(methylamino)propyl]benzamide
CID 107728277
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
CID 107729054
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-3,4-dihydroxybenzamide?
The IUPAC name of N-but-2-ynyl-3,4-dihydroxybenzamide (CID 103957730) is N-but-2-ynyl-3,4-dihydroxybenzamide.
What is the SMILES notation for N-but-2-ynyl-3,4-dihydroxybenzamide?
The canonical SMILES for N-but-2-ynyl-3,4-dihydroxybenzamide is CC#CCNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-but-2-ynyl-3,4-dihydroxybenzamide?
The InChIKey is IENRSBRGDUGPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-3-6-12-11(15)8-4-5-9(13)10(14)7-8/h4-5,7,13-14H,6H2,1H3,(H,12,15).
What are the key properties of N-but-2-ynyl-3,4-dihydroxybenzamide?
N-but-2-ynyl-3,4-dihydroxybenzamide has a molecular weight of 205.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-3,4-dihydroxybenzamide is sourced from PubChem (CID 103957730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).