6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid

C10H12N2O5 — CID 81437892

IUPAC6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
SMILESCCC(C)Oc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-3-6(2)17-9-8(12(15)16)4-7(5-11-9)10(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyKEMGOXZTRAKDSI-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.87
Rot. Bonds5

About 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid

6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid (PubChem CID 81437892) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
PubChem CID81437892
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
SMILESCCC(C)Oc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-3-6(2)17-9-8(12(15)16)4-7(5-11-9)10(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyKEMGOXZTRAKDSI-UHFFFAOYSA-N
XLogP1.87
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid (CID 81437892) is 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid is CCC(C)Oc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid?
The InChIKey is KEMGOXZTRAKDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-3-6(2)17-9-8(12(15)16)4-7(5-11-9)10(13)14/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid?
6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid has a molecular weight of 240.21 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81437892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).