1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid

C10H5BrFN3O4 — CID 116739681

IUPAC1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cc(Br)c(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C10H5BrFN3O4/c11-5-1-8(9(15(18)19)2-6(5)12)14-3-7(10(16)17)13-4-14/h1-4H,(H,16,17)
InChIKeyVCZKFFGLHUICOM-UHFFFAOYSA-N
MW330.07 g/mol
LogP2.38
Rot. Bonds3

About 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid

1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid (PubChem CID 116739681) has the molecular formula C10H5BrFN3O4 and a molecular weight of 330.07 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid
PubChem CID116739681
Molecular FormulaC10H5BrFN3O4
Molecular Weight330.07 g/mol
Exact Mass328.94
IUPAC Name1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cc(Br)c(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C10H5BrFN3O4/c11-5-1-8(9(15(18)19)2-6(5)12)14-3-7(10(16)17)13-4-14/h1-4H,(H,16,17)
InChIKeyVCZKFFGLHUICOM-UHFFFAOYSA-N
XLogP2.38
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.07
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(5-bromo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 65343542
1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid
CID 83004258
1-(4-iodo-2-nitrophenyl)imidazole-4-carboxylic acid
CID 66079759
1-(5-carbamoyl-2-nitrophenyl)imidazole-4-carboxylic acid
CID 82994915
1-(4-methylsulfonyl-2-nitrophenyl)imidazole-4-carboxylic acid
CID 63343227
1-(2-bromo-5-fluorophenyl)imidazole-4-carboxylic acid
CID 107639020
1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile
CID 116739747
1-(2,3,5,6-tetrafluorophenyl)imidazole-4-carboxylic acid
CID 107645974
1-(2,3-difluorophenyl)imidazole-4-carboxylic acid
CID 62057993
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 116736600
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid (CID 116739681) is 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid is O=C(O)c1cn(-c2cc(Br)c(F)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid?
The InChIKey is VCZKFFGLHUICOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrFN3O4/c11-5-1-8(9(15(18)19)2-6(5)12)14-3-7(10(16)17)13-4-14/h1-4H,(H,16,17).
What are the key properties of 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid?
1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid has a molecular weight of 330.07 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 116739681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).