3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid

C11H8BrN3O4 — CID 102766087

IUPAC3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C11H8BrN3O4/c12-9-3-7(11(16)17)1-2-8(9)4-14-5-10(13-6-14)15(18)19/h1-3,5-6H,4H2,(H,16,17)
InChIKeyJBOKQZQEQMVQBN-UHFFFAOYSA-N
MW326.11 g/mol
LogP2.30
Rot. Bonds4

About 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid

3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid (PubChem CID 102766087) has the molecular formula C11H8BrN3O4 and a molecular weight of 326.11 g/mol. Its IUPAC name is 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
PubChem CID102766087
Molecular FormulaC11H8BrN3O4
Molecular Weight326.11 g/mol
Exact Mass324.97
IUPAC Name3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C11H8BrN3O4/c12-9-3-7(11(16)17)1-2-8(9)4-14-5-10(13-6-14)15(18)19/h1-3,5-6H,4H2,(H,16,17)
InChIKeyJBOKQZQEQMVQBN-UHFFFAOYSA-N
XLogP2.30
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.30
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

3-bromo-4-(4-nitroimidazol-1-yl)benzoic acid
CID 82801839
4-[(4-nitroimidazol-1-yl)methyl]benzohydrazide
CID 63578461
N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide
CID 56784450
2-chloro-3-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 62470959
3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 104651144
3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide
CID 102774820
N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516
1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630192
3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28889459
N-(2-bromo-4-nitrophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 33356171
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
CID 24650224
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid (CID 102766087) is 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid?
The InChIKey is JBOKQZQEQMVQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O4/c12-9-3-7(11(16)17)1-2-8(9)4-14-5-10(13-6-14)15(18)19/h1-3,5-6H,4H2,(H,16,17).
What are the key properties of 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid?
3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid has a molecular weight of 326.11 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102766087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).