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

C11H10N2O4 — CID 113264555

IUPACN-but-3-ynyl-2-hydroxy-3-nitrobenzamide
SMILESC#CCCNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H10N2O4/c1-2-3-7-12-11(15)8-5-4-6-9(10(8)14)13(16)17/h1,4-6,14H,3,7H2,(H,12,15)
InChIKeyIWDCITFCLZXETJ-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.05
Rot. Bonds4

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

N-but-3-ynyl-2-hydroxy-3-nitrobenzamide (PubChem CID 113264555) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is N-but-3-ynyl-2-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-but-3-ynyl-2-hydroxy-3-nitrobenzamide
PubChem CID113264555
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC NameN-but-3-ynyl-2-hydroxy-3-nitrobenzamide
SMILESC#CCCNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H10N2O4/c1-2-3-7-12-11(15)8-5-4-6-9(10(8)14)13(16)17/h1,4-6,14H,3,7H2,(H,12,15)
InChIKeyIWDCITFCLZXETJ-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'}

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Related Compounds

2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299
N-but-3-ynyl-2-ethoxy-3-nitrobenzamide
CID 113386676
2-hydroxy-3-nitro-N-(2-sulfamoylethyl)benzamide
CID 103800076
CID 58418423
CID 58418423
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide
CID 102741872
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-3-nitrobenzamide
CID 107076623
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103800075
3-amino-2-hydroxy-N-pent-4-ynylbenzamide
CID 106219804
2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
CID 113322559
N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide
CID 103746319

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-hydroxy-3-nitrobenzamide?
The IUPAC name of N-but-3-ynyl-2-hydroxy-3-nitrobenzamide (CID 113264555) is N-but-3-ynyl-2-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-but-3-ynyl-2-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-but-3-ynyl-2-hydroxy-3-nitrobenzamide is C#CCCNC(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-but-3-ynyl-2-hydroxy-3-nitrobenzamide?
The InChIKey is IWDCITFCLZXETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-2-3-7-12-11(15)8-5-4-6-9(10(8)14)13(16)17/h1,4-6,14H,3,7H2,(H,12,15).
What are the key properties of N-but-3-ynyl-2-hydroxy-3-nitrobenzamide?
N-but-3-ynyl-2-hydroxy-3-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-2-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 113264555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).