1-[(4-nitrophenyl)methyl]imidazole

C10H9N3O2 — CID 585819

IUPAC1-[(4-nitrophenyl)methyl]imidazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C10H9N3O2/c14-13(15)10-3-1-9(2-4-10)7-12-6-5-11-8-12/h1-6,8H,7H2
InChIKeyFLYGQJXMRPZYHQ-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.84
Rot. Bonds3

About 1-[(4-nitrophenyl)methyl]imidazole

1-[(4-nitrophenyl)methyl]imidazole (PubChem CID 585819) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]imidazole.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]imidazole
PubChem CID585819
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name1-[(4-nitrophenyl)methyl]imidazole
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C10H9N3O2/c14-13(15)10-3-1-9(2-4-10)7-12-6-5-11-8-12/h1-6,8H,7H2
InChIKeyFLYGQJXMRPZYHQ-UHFFFAOYSA-N
XLogP1.84
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.84
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 1-[(4-nitrophenyl)methyl]imidazole?
The IUPAC name of 1-[(4-nitrophenyl)methyl]imidazole (CID 585819) is 1-[(4-nitrophenyl)methyl]imidazole.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]imidazole?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]imidazole is O=[N+]([O-])c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]imidazole?
The InChIKey is FLYGQJXMRPZYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-13(15)10-3-1-9(2-4-10)7-12-6-5-11-8-12/h1-6,8H,7H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]imidazole?
1-[(4-nitrophenyl)methyl]imidazole has a molecular weight of 203.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]imidazole is sourced from PubChem (CID 585819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).