1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid

C11H10N6O4 — CID 79310369

IUPAC1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(c3ncccc3[N+](=O)[O-])C2)nn1
InChIInChI=1S/C11H10N6O4/c18-11(19)8-6-16(14-13-8)7-4-15(5-7)10-9(17(20)21)2-1-3-12-10/h1-3,6-7H,4-5H2,(H,18,19)
InChIKeyICHCORQJJFNZKP-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.34
Rot. Bonds4

About 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79310369) has the molecular formula C11H10N6O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79310369
Molecular FormulaC11H10N6O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(c3ncccc3[N+](=O)[O-])C2)nn1
InChIInChI=1S/C11H10N6O4/c18-11(19)8-6-16(14-13-8)7-4-15(5-7)10-9(17(20)21)2-1-3-12-10/h1-3,6-7H,4-5H2,(H,18,19)
InChIKeyICHCORQJJFNZKP-UHFFFAOYSA-N
XLogP0.34
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79310369) is 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(c3ncccc3[N+](=O)[O-])C2)nn1.
What is the InChIKey of 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is ICHCORQJJFNZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O4/c18-11(19)8-6-16(14-13-8)7-4-15(5-7)10-9(17(20)21)2-1-3-12-10/h1-3,6-7H,4-5H2,(H,18,19).
What are the key properties of 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitro-2-pyridinyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79310369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).