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

C12H12ClN3O2 — CID 106720717

IUPAC4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
SMILESCc1c(Cn2cnc(CCl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2/c1-9-10(3-2-4-12(9)16(17)18)6-15-7-11(5-13)14-8-15/h2-4,7-8H,5-6H2,1H3
InChIKeyUARIRPNMNKMIFF-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.89
Rot. Bonds4

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

4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole (PubChem CID 106720717) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
PubChem CID106720717
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
SMILESCc1c(Cn2cnc(CCl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2/c1-9-10(3-2-4-12(9)16(17)18)6-15-7-11(5-13)14-8-15/h2-4,7-8H,5-6H2,1H3
InChIKeyUARIRPNMNKMIFF-UHFFFAOYSA-N
XLogP2.89
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.89
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

1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
CID 114048895
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721326
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582430
1-[1-[(2-fluoro-3-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 107353587
4-(chloromethyl)-1-[(2-fluorophenyl)methyl]imidazole
CID 106720825
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 66406715
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole?
The IUPAC name of 4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole (CID 106720717) is 4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole?
The canonical SMILES for 4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole is Cc1c(Cn2cnc(CCl)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole?
The InChIKey is UARIRPNMNKMIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-9-10(3-2-4-12(9)16(17)18)6-15-7-11(5-13)14-8-15/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole?
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole has a molecular weight of 265.70 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole is sourced from PubChem (CID 106720717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).