1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole

C13H14BrN3O2 — CID 113335320

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
SMILESCC(C)c1nccn1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O2/c1-9(2)13-15-5-6-16(13)8-10-3-4-11(14)12(7-10)17(18)19/h3-7,9H,8H2,1-2H3
InChIKeyINBOEHIVDIMGGK-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.73
Rot. Bonds4

About 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole

1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole (PubChem CID 113335320) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
PubChem CID113335320
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
SMILESCC(C)c1nccn1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O2/c1-9(2)13-15-5-6-16(13)8-10-3-4-11(14)12(7-10)17(18)19/h3-7,9H,8H2,1-2H3
InChIKeyINBOEHIVDIMGGK-UHFFFAOYSA-N
XLogP3.73
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-chloro-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 43350346
1-[(4-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 17352713
1-[(5-chloro-2-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 79580942
2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 55859459
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 104825593
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 47059181
1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 55168277
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine-2,5-dione
CID 115557926
3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 115557909
3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 115557852

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole (CID 113335320) is 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole is CC(C)c1nccn1Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole?
The InChIKey is INBOEHIVDIMGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9(2)13-15-5-6-16(13)8-10-3-4-11(14)12(7-10)17(18)19/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole?
1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole has a molecular weight of 324.18 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole is sourced from PubChem (CID 113335320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).