2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide

C14H15NO4 — CID 122151276

IUPAC2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide
SMILESC#CC(NC(=O)c1cccc(O)c1O)C1CCCO1
InChIInChI=1S/C14H15NO4/c1-2-10(12-7-4-8-19-12)15-14(18)9-5-3-6-11(16)13(9)17/h1,3,5-6,10,12,16-17H,4,7-8H2,(H,15,18)
InChIKeyLCQDEESPDAHUOX-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.01
Rot. Bonds3

About 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide

2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide (PubChem CID 122151276) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide
PubChem CID122151276
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide
SMILESC#CC(NC(=O)c1cccc(O)c1O)C1CCCO1
InChIInChI=1S/C14H15NO4/c1-2-10(12-7-4-8-19-12)15-14(18)9-5-3-6-11(16)13(9)17/h1,3,5-6,10,12,16-17H,4,7-8H2,(H,15,18)
InChIKeyLCQDEESPDAHUOX-UHFFFAOYSA-N
XLogP1.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-(oxolan-2-yl)prop-2-ynyl]acetamide
CID 131019437
N-[(1S)-1-[(2S)-oxolan-2-yl]prop-2-ynyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 125419401
2,3-difluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62648709
4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid
CID 122010625
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-2,3-dihydroxybenzamide
CID 114345078
3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343445
4-methoxy-N-[3-[[[(1R)-1-[(2R)-oxolan-2-yl]prop-2-ynyl]amino]methyl]phenyl]benzamide
CID 124726803
2-hydroxy-4-methoxy-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 93044901
N-[1-(oxolan-2-yl)ethyl]-1H-indole-4-carboxamide
CID 43581991
2-(difluoromethylsulfanyl)-N-[(1S)-1-[(2R)-oxolan-2-yl]propyl]benzamide
CID 97095896
2-(difluoromethylsulfanyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]propyl]benzamide
CID 97095894
2-amino-6-chloro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 63660237

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide?
The IUPAC name of 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide (CID 122151276) is 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide.
What is the SMILES notation for 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide?
The canonical SMILES for 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide is C#CC(NC(=O)c1cccc(O)c1O)C1CCCO1.
What is the InChIKey of 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide?
The InChIKey is LCQDEESPDAHUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-10(12-7-4-8-19-12)15-14(18)9-5-3-6-11(16)13(9)17/h1,3,5-6,10,12,16-17H,4,7-8H2,(H,15,18).
What are the key properties of 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide?
2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide has a molecular weight of 261.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-[1-(oxolan-2-yl)prop-2-ynyl]benzamide is sourced from PubChem (CID 122151276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).