2-hydroxy-3-nitro-N-prop-2-ynylbenzamide

C10H8N2O4 — CID 103746299

IUPAC2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H8N2O4/c1-2-6-11-10(14)7-4-3-5-8(9(7)13)12(15)16/h1,3-5,13H,6H2,(H,11,14)
InChIKeyZSJYHPVIJLZVGK-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.66
Rot. Bonds3

About 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide

2-hydroxy-3-nitro-N-prop-2-ynylbenzamide (PubChem CID 103746299) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
PubChem CID103746299
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H8N2O4/c1-2-6-11-10(14)7-4-3-5-8(9(7)13)12(15)16/h1,3-5,13H,6H2,(H,11,14)
InChIKeyZSJYHPVIJLZVGK-UHFFFAOYSA-N
XLogP0.66
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.66
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-but-3-ynyl-2-hydroxy-3-nitrobenzamide
CID 113264555
CID 58418423
CID 58418423
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
CID 113322559
N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide
CID 103800350
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
2-hydroxy-3-nitro-N-(2-sulfamoylethyl)benzamide
CID 103800076
2-hydroxy-N-(3-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 103800130
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
2-hydroxy-3-nitro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 20715419
N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103800416

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide?
The IUPAC name of 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide (CID 103746299) is 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide?
The InChIKey is ZSJYHPVIJLZVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-2-6-11-10(14)7-4-3-5-8(9(7)13)12(15)16/h1,3-5,13H,6H2,(H,11,14).
What are the key properties of 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide?
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide has a molecular weight of 220.18 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-nitro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 103746299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).