6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid

C10H8N2O5 — CID 106794598

IUPAC6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid
SMILESC#CC(C)Oc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-3-6(2)17-9-8(12(15)16)4-7(5-11-9)10(13)14/h1,4-6H,2H3,(H,13,14)
InChIKeyUSFLEPQXRRXBHI-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.09
Rot. Bonds4

About 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid

6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid (PubChem CID 106794598) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid
PubChem CID106794598
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid
SMILESC#CC(C)Oc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-3-6(2)17-9-8(12(15)16)4-7(5-11-9)10(13)14/h1,4-6H,2H3,(H,13,14)
InChIKeyUSFLEPQXRRXBHI-UHFFFAOYSA-N
XLogP1.09
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid 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

6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 81437892
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
6-(3-hydroxypropoxy)-5-nitropyridine-3-carboxylic acid
CID 81437686
6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid
CID 81438700
6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid
CID 115941916
methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
CID 118022689
5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
CID 81438368
5-bromo-3-nitro-2-propan-2-yloxypyridine
CID 61373982
5-nitro-6-(1,3,5-trimethylpyrazol-4-yl)oxypyridine-3-carboxylic acid
CID 81440461
5-methyl-3-nitro-2-propan-2-yloxypyridine
CID 124704568
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880

Frequently Asked Questions

What is the IUPAC name of 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid (CID 106794598) is 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid is C#CC(C)Oc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid?
The InChIKey is USFLEPQXRRXBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-3-6(2)17-9-8(12(15)16)4-7(5-11-9)10(13)14/h1,4-6H,2H3,(H,13,14).
What are the key properties of 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid?
6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid has a molecular weight of 236.18 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 106794598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).