3-ethyl-5-imidazol-1-yl-2-nitroaniline

C11H12N4O2 — CID 10466471

IUPAC3-ethyl-5-imidazol-1-yl-2-nitroaniline
SMILESCCc1cc(-n2ccnc2)cc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2/c1-2-8-5-9(14-4-3-13-7-14)6-10(12)11(8)15(16)17/h3-7H,2,12H2,1H3
InChIKeyRXPLLISZEOYPLO-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.93
Rot. Bonds3

About 3-ethyl-5-imidazol-1-yl-2-nitroaniline

3-ethyl-5-imidazol-1-yl-2-nitroaniline (PubChem CID 10466471) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-ethyl-5-imidazol-1-yl-2-nitroaniline.

Molecular Properties

Compound Name3-ethyl-5-imidazol-1-yl-2-nitroaniline
PubChem CID10466471
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-ethyl-5-imidazol-1-yl-2-nitroaniline
SMILESCCc1cc(-n2ccnc2)cc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2/c1-2-8-5-9(14-4-3-13-7-14)6-10(12)11(8)15(16)17/h3-7H,2,12H2,1H3
InChIKeyRXPLLISZEOYPLO-UHFFFAOYSA-N
XLogP1.93
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.93
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 3-ethyl-5-imidazol-1-yl-2-nitroaniline?
The IUPAC name of 3-ethyl-5-imidazol-1-yl-2-nitroaniline (CID 10466471) is 3-ethyl-5-imidazol-1-yl-2-nitroaniline.
What is the SMILES notation for 3-ethyl-5-imidazol-1-yl-2-nitroaniline?
The canonical SMILES for 3-ethyl-5-imidazol-1-yl-2-nitroaniline is CCc1cc(-n2ccnc2)cc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-5-imidazol-1-yl-2-nitroaniline?
The InChIKey is RXPLLISZEOYPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-8-5-9(14-4-3-13-7-14)6-10(12)11(8)15(16)17/h3-7H,2,12H2,1H3.
What are the key properties of 3-ethyl-5-imidazol-1-yl-2-nitroaniline?
3-ethyl-5-imidazol-1-yl-2-nitroaniline has a molecular weight of 232.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-imidazol-1-yl-2-nitroaniline is sourced from PubChem (CID 10466471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).