5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid

C12H9BrN2O6 — CID 103961673

IUPAC5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C12H9BrN2O6/c1-6-8(12(17)18)2-7(21-6)3-14-4-9(13)11(16)10(5-14)15(19)20/h2,4-5H,3H2,1H3,(H,17,18)
InChIKeyQBFOWMVVXSXUEH-UHFFFAOYSA-N
MW357.12 g/mol
LogP2.17
Rot. Bonds4

About 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid

5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103961673) has the molecular formula C12H9BrN2O6 and a molecular weight of 357.12 g/mol. Its IUPAC name is 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103961673
Molecular FormulaC12H9BrN2O6
Molecular Weight357.12 g/mol
Exact Mass355.96
IUPAC Name5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C12H9BrN2O6/c1-6-8(12(17)18)2-7(21-6)3-14-4-9(13)11(16)10(5-14)15(19)20/h2,4-5H,3H2,1H3,(H,17,18)
InChIKeyQBFOWMVVXSXUEH-UHFFFAOYSA-N
XLogP2.17
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 52.17
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

2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
CID 103961620
2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
CID 63800272
2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
CID 62880491
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
CID 113359261
2-methyl-5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275
5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 62113250
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
CID 43477377
5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 54907820
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 43477336
5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 61035409
2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477289

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid (CID 103961673) is 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)cc1C(=O)O.
What is the InChIKey of 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is QBFOWMVVXSXUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O6/c1-6-8(12(17)18)2-7(21-6)3-14-4-9(13)11(16)10(5-14)15(19)20/h2,4-5H,3H2,1H3,(H,17,18).
What are the key properties of 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid?
5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 357.12 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103961673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).