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

C11H7BrN4O5 — CID 102974045

IUPAC4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1cc([N+](=O)[O-])cc(Br)c1=O
InChIInChI=1S/C11H7BrN4O5/c12-8-1-6(16(20)21)3-15(10(8)17)4-9-7(11(18)19)2-13-5-14-9/h1-3,5H,4H2,(H,18,19)
InChIKeyWQMRYNPBUMDNMY-UHFFFAOYSA-N
MW355.10 g/mol
LogP1.06
Rot. Bonds4

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

4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974045) has the molecular formula C11H7BrN4O5 and a molecular weight of 355.10 g/mol. Its IUPAC name is 4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102974045
Molecular FormulaC11H7BrN4O5
Molecular Weight355.10 g/mol
Exact Mass353.96
IUPAC Name4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1Cn1cc([N+](=O)[O-])cc(Br)c1=O
InChIInChI=1S/C11H7BrN4O5/c12-8-1-6(16(20)21)3-15(10(8)17)4-9-7(11(18)19)2-13-5-14-9/h1-3,5H,4H2,(H,18,19)
InChIKeyWQMRYNPBUMDNMY-UHFFFAOYSA-N
XLogP1.06
TPSA128.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
CID 104506088
3-bromo-5-nitro-1-(5-sulfanylpentyl)pyridin-2-one
CID 113420344
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid
CID 79523815
N-benzyl-2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 71856381
3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687185
5-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 104506056
4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974511

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid (CID 102974045) is 4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1Cn1cc([N+](=O)[O-])cc(Br)c1=O.
What is the InChIKey of 4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is WQMRYNPBUMDNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4O5/c12-8-1-6(16(20)21)3-15(10(8)17)4-9-7(11(18)19)2-13-5-14-9/h1-3,5H,4H2,(H,18,19).
What are the key properties of 4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid?
4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 355.10 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).