1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole

C11H9BrClN3O2 — CID 114048895

IUPAC1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
SMILESO=[N+]([O-])c1cccc(Cn2cnc(CCl)c2)c1Br
InChIInChI=1S/C11H9BrClN3O2/c12-11-8(2-1-3-10(11)16(17)18)5-15-6-9(4-13)14-7-15/h1-3,6-7H,4-5H2
InChIKeyNFQJLHGQRXCDMB-UHFFFAOYSA-N
MW330.57 g/mol
LogP3.34
Rot. Bonds4

About 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole

1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole (PubChem CID 114048895) has the molecular formula C11H9BrClN3O2 and a molecular weight of 330.57 g/mol. Its IUPAC name is 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole.

Molecular Properties

Compound Name1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
PubChem CID114048895
Molecular FormulaC11H9BrClN3O2
Molecular Weight330.57 g/mol
Exact Mass328.96
IUPAC Name1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
SMILESO=[N+]([O-])c1cccc(Cn2cnc(CCl)c2)c1Br
InChIInChI=1S/C11H9BrClN3O2/c12-11-8(2-1-3-10(11)16(17)18)5-15-6-9(4-13)14-7-15/h1-3,6-7H,4-5H2
InChIKeyNFQJLHGQRXCDMB-UHFFFAOYSA-N
XLogP3.34
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
CID 114048691
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole
CID 114048925
4-(chloromethyl)-1-[(2-fluorophenyl)methyl]imidazole
CID 106720825
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721326
1-[1-[(2-fluoro-3-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 107353587
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole?
The IUPAC name of 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole (CID 114048895) is 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole.
What is the SMILES notation for 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole?
The canonical SMILES for 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole is O=[N+]([O-])c1cccc(Cn2cnc(CCl)c2)c1Br.
What is the InChIKey of 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole?
The InChIKey is NFQJLHGQRXCDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2/c12-11-8(2-1-3-10(11)16(17)18)5-15-6-9(4-13)14-7-15/h1-3,6-7H,4-5H2.
What are the key properties of 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole?
1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole has a molecular weight of 330.57 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole is sourced from PubChem (CID 114048895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).