N-(3-ethynylphenyl)-2,3-dihydroxybenzamide

C15H11NO3 — CID 114343731

IUPACN-(3-ethynylphenyl)-2,3-dihydroxybenzamide
SMILESC#Cc1cccc(NC(=O)c2cccc(O)c2O)c1
InChIInChI=1S/C15H11NO3/c1-2-10-5-3-6-11(9-10)16-15(19)12-7-4-8-13(17)14(12)18/h1,3-9,17-18H,(H,16,19)
InChIKeySPBMLPUONYAMPS-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.33
Rot. Bonds2

About N-(3-ethynylphenyl)-2,3-dihydroxybenzamide

N-(3-ethynylphenyl)-2,3-dihydroxybenzamide (PubChem CID 114343731) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2,3-dihydroxybenzamide
PubChem CID114343731
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC NameN-(3-ethynylphenyl)-2,3-dihydroxybenzamide
SMILESC#Cc1cccc(NC(=O)c2cccc(O)c2O)c1
InChIInChI=1S/C15H11NO3/c1-2-10-5-3-6-11(9-10)16-15(19)12-7-4-8-13(17)14(12)18/h1,3-9,17-18H,(H,16,19)
InChIKeySPBMLPUONYAMPS-UHFFFAOYSA-N
XLogP2.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.33
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-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235
N-(3-ethynylphenyl)-5-fluoro-2-hydroxybenzamide
CID 79532349
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
N-(3-ethynylphenyl)-2-methylsulfanylbenzamide
CID 24676261
4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
CID 158130623
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120
4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide
CID 47278272
N-(3-ethynylphenyl)-2-(phenoxymethyl)benzamide
CID 24676287
N-(3-ethynylphenyl)-3-fluoropyridine-4-carboxamide
CID 64955247
2,4-dichloro-N-(3-ethynylphenyl)-5-fluorobenzamide
CID 51330118
5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide
CID 61118264

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2,3-dihydroxybenzamide?
The IUPAC name of N-(3-ethynylphenyl)-2,3-dihydroxybenzamide (CID 114343731) is N-(3-ethynylphenyl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-(3-ethynylphenyl)-2,3-dihydroxybenzamide is C#Cc1cccc(NC(=O)c2cccc(O)c2O)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2,3-dihydroxybenzamide?
The InChIKey is SPBMLPUONYAMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-2-10-5-3-6-11(9-10)16-15(19)12-7-4-8-13(17)14(12)18/h1,3-9,17-18H,(H,16,19).
What are the key properties of N-(3-ethynylphenyl)-2,3-dihydroxybenzamide?
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide has a molecular weight of 253.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 114343731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).