4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole

C11H9ClN4O4 — CID 106720668

IUPAC4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
SMILESO=[N+]([O-])c1ccc(Cn2cnc(CCl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9ClN4O4/c12-4-9-6-14(7-13-9)5-8-1-2-10(15(17)18)3-11(8)16(19)20/h1-3,6-7H,4-5H2
InChIKeyUEOKQVAVZAHTKI-UHFFFAOYSA-N
MW296.67 g/mol
LogP2.49
Rot. Bonds5

About 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole

4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole (PubChem CID 106720668) has the molecular formula C11H9ClN4O4 and a molecular weight of 296.67 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
PubChem CID106720668
Molecular FormulaC11H9ClN4O4
Molecular Weight296.67 g/mol
Exact Mass296.03
IUPAC Name4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
SMILESO=[N+]([O-])c1ccc(Cn2cnc(CCl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9ClN4O4/c12-4-9-6-14(7-13-9)5-8-1-2-10(15(17)18)3-11(8)16(19)20/h1-3,6-7H,4-5H2
InChIKeyUEOKQVAVZAHTKI-UHFFFAOYSA-N
XLogP2.49
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2,4-dinitrophenyl)methyl]imidazol-4-yl]methanol
CID 106717250
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
CID 114048895
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
5-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]-1,2,4-triazole
CID 66223733
N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719409
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719100
1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole
CID 116621762
1-[(2-chloro-4-fluorophenyl)methyl]-4-(chloromethyl)imidazole
CID 106720781
N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole?
The IUPAC name of 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole (CID 106720668) is 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole?
The canonical SMILES for 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole is O=[N+]([O-])c1ccc(Cn2cnc(CCl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole?
The InChIKey is UEOKQVAVZAHTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4/c12-4-9-6-14(7-13-9)5-8-1-2-10(15(17)18)3-11(8)16(19)20/h1-3,6-7H,4-5H2.
What are the key properties of 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole?
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole has a molecular weight of 296.67 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole is sourced from PubChem (CID 106720668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).