N-but-3-ynyl-5-hydroxy-2-nitrobenzamide

C11H10N2O4 — CID 102741872

IUPACN-but-3-ynyl-5-hydroxy-2-nitrobenzamide
SMILESC#CCCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-2-3-6-12-11(15)9-7-8(14)4-5-10(9)13(16)17/h1,4-5,7,14H,3,6H2,(H,12,15)
InChIKeyOMHODPFANKCTKQ-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.05
Rot. Bonds4

About N-but-3-ynyl-5-hydroxy-2-nitrobenzamide

N-but-3-ynyl-5-hydroxy-2-nitrobenzamide (PubChem CID 102741872) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is N-but-3-ynyl-5-hydroxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-but-3-ynyl-5-hydroxy-2-nitrobenzamide
PubChem CID102741872
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC NameN-but-3-ynyl-5-hydroxy-2-nitrobenzamide
SMILESC#CCCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-2-3-6-12-11(15)9-7-8(14)4-5-10(9)13(16)17/h1,4-5,7,14H,3,6H2,(H,12,15)
InChIKeyOMHODPFANKCTKQ-UHFFFAOYSA-N
XLogP1.05
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-but-3-ynyl-5-hydroxy-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
5-hydroxy-2-nitro-N-(2-sulfamoylethyl)benzamide
CID 102741166
N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
CID 107076627
N-but-3-ynyl-2-hydroxy-3-nitrobenzamide
CID 113264555
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736
5-fluoro-2-nitro-N-pent-4-ynylbenzamide
CID 113245104
5-hydroxy-2-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 102741309
ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
CID 99798720
N-(2-bromoprop-2-enyl)-5-hydroxy-2-nitrobenzamide
CID 107076548
ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
CID 107076096
5-hydroxy-2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 107076483

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-5-hydroxy-2-nitrobenzamide?
The IUPAC name of N-but-3-ynyl-5-hydroxy-2-nitrobenzamide (CID 102741872) is N-but-3-ynyl-5-hydroxy-2-nitrobenzamide.
What is the SMILES notation for N-but-3-ynyl-5-hydroxy-2-nitrobenzamide?
The canonical SMILES for N-but-3-ynyl-5-hydroxy-2-nitrobenzamide is C#CCCNC(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of N-but-3-ynyl-5-hydroxy-2-nitrobenzamide?
The InChIKey is OMHODPFANKCTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-2-3-6-12-11(15)9-7-8(14)4-5-10(9)13(16)17/h1,4-5,7,14H,3,6H2,(H,12,15).
What are the key properties of N-but-3-ynyl-5-hydroxy-2-nitrobenzamide?
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide has a molecular weight of 234.21 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-5-hydroxy-2-nitrobenzamide is sourced from PubChem (CID 102741872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).