1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid

C11H8N2O6 — CID 63936391

IUPAC1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Cc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C11H8N2O6/c14-9-3-1-7(11(15)16)5-12(9)6-8-2-4-10(19-8)13(17)18/h1-5H,6H2,(H,15,16)
InChIKeyPCEUPRUPFRWPGT-UHFFFAOYSA-N
MW264.19 g/mol
LogP1.10
Rot. Bonds4

About 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid

1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 63936391) has the molecular formula C11H8N2O6 and a molecular weight of 264.19 g/mol. Its IUPAC name is 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid
PubChem CID63936391
Molecular FormulaC11H8N2O6
Molecular Weight264.19 g/mol
Exact Mass264.04
IUPAC Name1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(Cc2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C11H8N2O6/c14-9-3-1-7(11(15)16)5-12(9)6-8-2-4-10(19-8)13(17)18/h1-5H,6H2,(H,15,16)
InChIKeyPCEUPRUPFRWPGT-UHFFFAOYSA-N
XLogP1.10
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 51.10
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

(Hexahydro-1H-azepin-1-yl)(5-nitro-2-furanyl)methanone
CID 2435526
(3-Methylpiperidin-1-yl)-(5-nitrofuran-2-yl)methanone
CID 2843374
Tert-butyl 4-[(5-nitro-2-furyl)methyl]piperazine-1-carboxylate
CID 127037997
Morpholine, 4-(5-nitro-2-furoyl)-
CID 2796391
N-methyl-5-nitro-N-(phenylmethyl)-2-furancarboxamide
CID 3099052
(4-Methyl-piperidin-1-yl)-(5-nitro-furan-2-yl)-methanone
CID 676059
1-[(5-Nitrofuran-2-yl)methyl]piperazine
CID 43143138
5-nitro-N,N-dipropyl-2-furamide
CID 1380960
(5-Nitrofuran-2-yl)-pyrrolidin-1-ylmethanone
CID 2227438
Methyl 2-[(5-nitrofuran-2-carbonyl)amino]acetate
CID 2247496
4-[(5-Nitrofuran-2-yl)methyl]morpholine
CID 13197009
5-nitro-N-prop-2-enylfuran-2-carboxamide
CID 14783752

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid (CID 63936391) is 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(Cc2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is PCEUPRUPFRWPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6/c14-9-3-1-7(11(15)16)5-12(9)6-8-2-4-10(19-8)13(17)18/h1-5H,6H2,(H,15,16).
What are the key properties of 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid?
1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 264.19 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrofuran-2-yl)methyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 63936391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).