3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid

C9H8N2O6 — CID 67515592

IUPAC3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid
SMILESCc1cc([N+](=O)[O-])ncc1OC(=O)CC(=O)O
InChIInChI=1S/C9H8N2O6/c1-5-2-7(11(15)16)10-4-6(5)17-9(14)3-8(12)13/h2,4H,3H2,1H3,(H,12,13)
InChIKeyMCDBVOHROLUENE-UHFFFAOYSA-N
MW240.17 g/mol
LogP0.68
Rot. Bonds4

About 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid

3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid (PubChem CID 67515592) has the molecular formula C9H8N2O6 and a molecular weight of 240.17 g/mol. Its IUPAC name is 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid
PubChem CID67515592
Molecular FormulaC9H8N2O6
Molecular Weight240.17 g/mol
Exact Mass240.04
IUPAC Name3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid
SMILESCc1cc([N+](=O)[O-])ncc1OC(=O)CC(=O)O
InChIInChI=1S/C9H8N2O6/c1-5-2-7(11(15)16)10-4-6(5)17-9(14)3-8(12)13/h2,4H,3H2,1H3,(H,12,13)
InChIKeyMCDBVOHROLUENE-UHFFFAOYSA-N
XLogP0.68
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid (CID 67515592) is 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid is Cc1cc([N+](=O)[O-])ncc1OC(=O)CC(=O)O.
What is the InChIKey of 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid?
The InChIKey is MCDBVOHROLUENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O6/c1-5-2-7(11(15)16)10-4-6(5)17-9(14)3-8(12)13/h2,4H,3H2,1H3,(H,12,13).
What are the key properties of 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid?
3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid has a molecular weight of 240.17 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-6-nitro-3-pyridinyl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 67515592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).