4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid

C11H11N3O4 — CID 79216172

IUPAC4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H11N3O4/c15-11(16)7-1-2-8(5-7)13-10-4-3-9(6-12-10)14(17)18/h1-4,6-8H,5H2,(H,12,13)(H,15,16)
InChIKeyHSGDPDNHFNVXIB-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.43
Rot. Bonds4

About 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216172) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216172
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H11N3O4/c15-11(16)7-1-2-8(5-7)13-10-4-3-9(6-12-10)14(17)18/h1-4,6-8H,5H2,(H,12,13)(H,15,16)
InChIKeyHSGDPDNHFNVXIB-UHFFFAOYSA-N
XLogP1.43
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79216172) is 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(Nc2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is HSGDPDNHFNVXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-11(16)7-1-2-8(5-7)13-10-4-3-9(6-12-10)14(17)18/h1-4,6-8H,5H2,(H,12,13)(H,15,16).
What are the key properties of 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-2-pyridinyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).