4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline

C17H15ClN4O2 — CID 58280367

IUPAC4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline
SMILESNc1ccc(CC(c2ccc(Cl)cc2)n2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O2/c18-14-4-2-13(3-5-14)16(21-8-7-20-11-21)9-12-1-6-15(19)17(10-12)22(23)24/h1-8,10-11,16H,9,19H2
InChIKeyIKLCWABESAYDAP-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.86
Rot. Bonds5

About 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline

4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline (PubChem CID 58280367) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline
PubChem CID58280367
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline
SMILESNc1ccc(CC(c2ccc(Cl)cc2)n2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O2/c18-14-4-2-13(3-5-14)16(21-8-7-20-11-21)9-12-1-6-15(19)17(10-12)22(23)24/h1-8,10-11,16H,9,19H2
InChIKeyIKLCWABESAYDAP-UHFFFAOYSA-N
XLogP3.86
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline (CID 58280367) is 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline is Nc1ccc(CC(c2ccc(Cl)cc2)n2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline?
The InChIKey is IKLCWABESAYDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-14-4-2-13(3-5-14)16(21-8-7-20-11-21)9-12-1-6-15(19)17(10-12)22(23)24/h1-8,10-11,16H,9,19H2.
What are the key properties of 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline?
4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline has a molecular weight of 342.79 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-imidazol-1-ylethyl]-2-nitroaniline is sourced from PubChem (CID 58280367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).