N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide

C15H10N2O4 — CID 102740276

IUPACN-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O4/c1-2-10-4-3-5-11(8-10)16-15(19)13-9-12(18)6-7-14(13)17(20)21/h1,3-9,18H,(H,16,19)
InChIKeyAFXRNKKJEWJCKA-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.53
Rot. Bonds3

About N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide

N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide (PubChem CID 102740276) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
PubChem CID102740276
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC NameN-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O4/c1-2-10-4-3-5-11(8-10)16-15(19)13-9-12(18)6-7-14(13)17(20)21/h1,3-9,18H,(H,16,19)
InChIKeyAFXRNKKJEWJCKA-UHFFFAOYSA-N
XLogP2.53
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanophenyl)-5-hydroxy-2-nitrobenzamide
CID 102740776
N-(3-cyanophenyl)-5-methyl-2-nitrobenzamide
CID 65461418
4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide
CID 31812447
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899
5-hydroxy-2-nitro-N-pyrimidin-5-ylbenzamide
CID 107588882
N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
CID 18147846
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31036555

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide?
The IUPAC name of N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide (CID 102740276) is N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide.
What is the SMILES notation for N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide?
The canonical SMILES for N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide is C#Cc1cccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide?
The InChIKey is AFXRNKKJEWJCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c1-2-10-4-3-5-11(8-10)16-15(19)13-9-12(18)6-7-14(13)17(20)21/h1,3-9,18H,(H,16,19).
What are the key properties of N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide?
N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide has a molecular weight of 282.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide is sourced from PubChem (CID 102740276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).