3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide

C12H13NO3 — CID 103579335

IUPAC3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H13NO3/c1-3-9(4-2)13-12(16)8-5-10(14)7-11(15)6-8/h1,5-7,9,14-15H,4H2,2H3,(H,13,16)
InChIKeyLVHBDYSWRXNXOG-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.24
Rot. Bonds3

About 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide

3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide (PubChem CID 103579335) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide
PubChem CID103579335
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H13NO3/c1-3-9(4-2)13-12(16)8-5-10(14)7-11(15)6-8/h1,5-7,9,14-15H,4H2,2H3,(H,13,16)
InChIKeyLVHBDYSWRXNXOG-UHFFFAOYSA-N
XLogP1.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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

2,6-dichloro-N-pent-1-yn-3-ylpyridine-4-carboxamide
CID 103579292
N-pent-1-yn-3-ylthiophene-3-carboxamide
CID 103579364
2-amino-5-hydroxy-N-pent-1-yn-3-ylbenzamide
CID 106223358
2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide
CID 106228697
N-pent-1-yn-3-yl-1H-indole-6-carboxamide
CID 103579373
4-amino-3-methoxy-N-pent-1-yn-3-ylbenzamide
CID 114160322
3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide
CID 103579091
2-hydroxy-5-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579022
2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide
CID 114160990
2-(4-hydroxyphenyl)-N-pent-1-yn-3-ylacetamide
CID 103579156
2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid
CID 107702805

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide (CID 103579335) is 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide?
The InChIKey is LVHBDYSWRXNXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-9(4-2)13-12(16)8-5-10(14)7-11(15)6-8/h1,5-7,9,14-15H,4H2,2H3,(H,13,16).
What are the key properties of 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide?
3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide has a molecular weight of 219.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 103579335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).