6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid

C12H9N3O5 — CID 82990548

IUPAC6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cn2ccc(=O)c([N+](=O)[O-])c2)nc1
InChIInChI=1S/C12H9N3O5/c16-11-3-4-14(7-10(11)15(19)20)6-9-2-1-8(5-13-9)12(17)18/h1-5,7H,6H2,(H,17,18)
InChIKeyIFBOZPFQFHTTIW-UHFFFAOYSA-N
MW275.22 g/mol
LogP0.90
Rot. Bonds4

About 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid

6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid (PubChem CID 82990548) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
PubChem CID82990548
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cn2ccc(=O)c([N+](=O)[O-])c2)nc1
InChIInChI=1S/C12H9N3O5/c16-11-3-4-14(7-10(11)15(19)20)6-9-2-1-8(5-13-9)12(17)18/h1-5,7H,6H2,(H,17,18)
InChIKeyIFBOZPFQFHTTIW-UHFFFAOYSA-N
XLogP0.90
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
CID 104505527
methyl 6-[(3-amino-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylate
CID 82994152
1-(5-bromopentyl)-3-nitropyridin-4-one
CID 82992283
3-nitro-1-(4-sulfanylbutyl)pyridin-4-one
CID 82993985
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-nitropyridin-4-one
CID 80602165
1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one
CID 82994503
6-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 71741681
3-nitro-1-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]pyridin-4-one
CID 75379816
1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]-3-nitropyridin-4-one
CID 71970701
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one
CID 82994412
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one
CID 75500625

Frequently Asked Questions

What is the IUPAC name of 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid (CID 82990548) is 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(Cn2ccc(=O)c([N+](=O)[O-])c2)nc1.
What is the InChIKey of 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid?
The InChIKey is IFBOZPFQFHTTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c16-11-3-4-14(7-10(11)15(19)20)6-9-2-1-8(5-13-9)12(17)18/h1-5,7H,6H2,(H,17,18).
What are the key properties of 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid?
6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid has a molecular weight of 275.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-nitro-4-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 82990548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).