4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole

C12H11N3O2 — CID 10059696

IUPAC4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole
SMILESO=[N+]([O-])c1cn(C/C=C/c2ccccc2)cn1
InChIInChI=1S/C12H11N3O2/c16-15(17)12-9-14(10-13-12)8-4-7-11-5-2-1-3-6-11/h1-7,9-10H,8H2/b7-4+
InChIKeyKZCDPSKFLLYXLI-QPJJXVBHSA-N
MW229.24 g/mol
LogP2.50
Rot. Bonds4

About 4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole

4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole (PubChem CID 10059696) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole.

Molecular Properties

Compound Name4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole
PubChem CID10059696
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole
SMILESO=[N+]([O-])c1cn(C/C=C/c2ccccc2)cn1
InChIInChI=1S/C12H11N3O2/c16-15(17)12-9-14(10-13-12)8-4-7-11-5-2-1-3-6-11/h1-7,9-10H,8H2/b7-4+
InChIKeyKZCDPSKFLLYXLI-QPJJXVBHSA-N
XLogP2.50
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole?
The IUPAC name of 4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole (CID 10059696) is 4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole.
What is the SMILES notation for 4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole?
The canonical SMILES for 4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole is O=[N+]([O-])c1cn(C/C=C/c2ccccc2)cn1.
What is the InChIKey of 4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole?
The InChIKey is KZCDPSKFLLYXLI-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-15(17)12-9-14(10-13-12)8-4-7-11-5-2-1-3-6-11/h1-7,9-10H,8H2/b7-4+.
What are the key properties of 4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole?
4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole has a molecular weight of 229.24 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[(E)-3-phenylprop-2-enyl]imidazole is sourced from PubChem (CID 10059696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).