5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid

C11H12N2O5 — CID 81438368

IUPAC5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
SMILESC=CCCCOc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-2-3-4-5-18-10-9(13(16)17)6-8(7-12-10)11(14)15/h2,6-7H,1,3-5H2,(H,14,15)
InChIKeyDYHZTOUGJUSSGQ-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.03
Rot. Bonds7

About 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid

5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid (PubChem CID 81438368) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
PubChem CID81438368
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
SMILESC=CCCCOc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-2-3-4-5-18-10-9(13(16)17)6-8(7-12-10)11(14)15/h2,6-7H,1,3-5H2,(H,14,15)
InChIKeyDYHZTOUGJUSSGQ-UHFFFAOYSA-N
XLogP2.03
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid?
The IUPAC name of 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid (CID 81438368) is 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid.
What is the SMILES notation for 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid?
The canonical SMILES for 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid is C=CCCCOc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid?
The InChIKey is DYHZTOUGJUSSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-2-3-4-5-18-10-9(13(16)17)6-8(7-12-10)11(14)15/h2,6-7H,1,3-5H2,(H,14,15).
What are the key properties of 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid?
5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid has a molecular weight of 252.23 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid is sourced from PubChem (CID 81438368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).