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

C13H14ClN3O3 — CID 818042

IUPAC2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole
SMILESCCOc1ccc(Cn2ccnc2CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O3/c1-2-20-12-4-3-10(7-11(12)17(18)19)9-16-6-5-15-13(16)8-14/h3-7H,2,8-9H2,1H3
InChIKeyJVFILLADEGHKNM-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.98
Rot. Bonds6

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

2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole (PubChem CID 818042) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole
PubChem CID818042
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole
SMILESCCOc1ccc(Cn2ccnc2CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O3/c1-2-20-12-4-3-10(7-11(12)17(18)19)9-16-6-5-15-13(16)8-14/h3-7H,2,8-9H2,1H3
InChIKeyJVFILLADEGHKNM-UHFFFAOYSA-N
XLogP2.98
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole?
The IUPAC name of 2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole (CID 818042) is 2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole is CCOc1ccc(Cn2ccnc2CCl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole?
The InChIKey is JVFILLADEGHKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-2-20-12-4-3-10(7-11(12)17(18)19)9-16-6-5-15-13(16)8-14/h3-7H,2,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole?
2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole has a molecular weight of 295.73 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(4-ethoxy-3-nitrophenyl)methyl]imidazole is sourced from PubChem (CID 818042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).