6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid

C10H10N2O5 — CID 81438700

IUPAC6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid
SMILESC/C=C/COc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-2-3-4-17-9-8(12(15)16)5-7(6-11-9)10(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyPLYCGYTWTKVNAZ-NSCUHMNNSA-N
MW238.20 g/mol
LogP1.64
Rot. Bonds5

About 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid

6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid (PubChem CID 81438700) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid
PubChem CID81438700
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid
SMILESC/C=C/COc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-2-3-4-17-9-8(12(15)16)5-7(6-11-9)10(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyPLYCGYTWTKVNAZ-NSCUHMNNSA-N
XLogP1.64
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
6-(3-hydroxypropoxy)-5-nitropyridine-3-carboxylic acid
CID 81437686
5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
CID 81438368
6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitropyridine-3-carboxylic acid
CID 115941916
6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 81437892
6-but-3-yn-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 106794598
5-nitro-6-(1,3,5-trimethylpyrazol-4-yl)oxypyridine-3-carboxylic acid
CID 81440461
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
ethane;6-methylsulfanyl-5-nitropyridine-3-carboxylic acid
CID 145294948
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid (CID 81438700) is 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid is C/C=C/COc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid?
The InChIKey is PLYCGYTWTKVNAZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-2-3-4-17-9-8(12(15)16)5-7(6-11-9)10(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)/b3-2+.
What are the key properties of 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid?
6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid has a molecular weight of 238.20 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enoxy]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81438700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).