5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde

C11H7BrN2O5 — CID 104505923

IUPAC5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(Cn2cc([N+](=O)[O-])cc(Br)c2=O)o1
InChIInChI=1S/C11H7BrN2O5/c12-10-3-7(14(17)18)4-13(11(10)16)5-8-1-2-9(6-15)19-8/h1-4,6H,5H2
InChIKeyJARAWUYQSUZQAG-UHFFFAOYSA-N
MW327.09 g/mol
LogP1.97
Rot. Bonds4

About 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde

5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde (PubChem CID 104505923) has the molecular formula C11H7BrN2O5 and a molecular weight of 327.09 g/mol. Its IUPAC name is 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde
PubChem CID104505923
Molecular FormulaC11H7BrN2O5
Molecular Weight327.09 g/mol
Exact Mass325.95
IUPAC Name5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(Cn2cc([N+](=O)[O-])cc(Br)c2=O)o1
InChIInChI=1S/C11H7BrN2O5/c12-10-3-7(14(17)18)4-13(11(10)16)5-8-1-2-9(6-15)19-8/h1-4,6H,5H2
InChIKeyJARAWUYQSUZQAG-UHFFFAOYSA-N
XLogP1.97
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.09
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 104506056
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
3-bromo-5-nitro-1-[2-(propylamino)ethyl]pyridin-2-one
CID 113420333
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
CID 104506088
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
3-bromo-5-nitro-1-(5-sulfanylpentyl)pyridin-2-one
CID 113420344
6-(3-bromo-5-nitro-2-oxo-1-pyridinyl)hexanehydrazide
CID 104506054
6-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyridine-3-carboxylic acid
CID 104505527
3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 104505911
3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one
CID 104505582

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde (CID 104505923) is 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde is O=Cc1ccc(Cn2cc([N+](=O)[O-])cc(Br)c2=O)o1.
What is the InChIKey of 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde?
The InChIKey is JARAWUYQSUZQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O5/c12-10-3-7(14(17)18)4-13(11(10)16)5-8-1-2-9(6-15)19-8/h1-4,6H,5H2.
What are the key properties of 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde?
5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde has a molecular weight of 327.09 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbaldehyde is sourced from PubChem (CID 104505923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).