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

C14H10BrN3O2S — CID 116621533

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2-c2cccs2)c(Br)c1
InChIInChI=1S/C14H10BrN3O2S/c15-12-8-11(18(19)20)4-3-10(12)9-17-6-5-16-14(17)13-2-1-7-21-13/h1-8H,9H2
InChIKeyYVOKJWOQXQGPOX-UHFFFAOYSA-N
MW364.22 g/mol
LogP4.33
Rot. Bonds4

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

1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole (PubChem CID 116621533) has the molecular formula C14H10BrN3O2S and a molecular weight of 364.22 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole
PubChem CID116621533
Molecular FormulaC14H10BrN3O2S
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2-c2cccs2)c(Br)c1
InChIInChI=1S/C14H10BrN3O2S/c15-12-8-11(18(19)20)4-3-10(12)9-17-6-5-16-14(17)13-2-1-7-21-13/h1-8H,9H2
InChIKeyYVOKJWOQXQGPOX-UHFFFAOYSA-N
XLogP4.33
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 54.33
H-Bond Donors ≤ 50
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

N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine
CID 62221107
1-[(2-chloro-4-methylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 106869997
3-bromo-5-[(2-thiophen-2-ylimidazol-1-yl)methyl]pyridine
CID 104809193
1-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylimidazole
CID 105409270
1-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-thiophen-2-ylimidazole
CID 113249598
1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79114040
2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406053
1-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 115917901
1-[(3-methylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 113353800
2-(2-bromophenyl)-1-[(3-nitrophenyl)methyl]imidazole
CID 82562245
5-methyl-4-[(2-thiophen-2-ylimidazol-1-yl)methyl]thiophene-2-carbohydrazide
CID 80733692
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 116621535

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole (CID 116621533) is 1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole is O=[N+]([O-])c1ccc(Cn2ccnc2-c2cccs2)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole?
The InChIKey is YVOKJWOQXQGPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2S/c15-12-8-11(18(19)20)4-3-10(12)9-17-6-5-16-14(17)13-2-1-7-21-13/h1-8H,9H2.
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole?
1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole has a molecular weight of 364.22 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole is sourced from PubChem (CID 116621533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).