1-(3-chlorophenyl)-4-nitroimidazole

C9H6ClN3O2 — CID 15267463

IUPAC1-(3-chlorophenyl)-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C9H6ClN3O2/c10-7-2-1-3-8(4-7)12-5-9(11-6-12)13(14)15/h1-6H
InChIKeyMSCFXYWIWLMTTP-UHFFFAOYSA-N
MW223.62 g/mol
LogP2.43
Rot. Bonds2

About 1-(3-chlorophenyl)-4-nitroimidazole

1-(3-chlorophenyl)-4-nitroimidazole (PubChem CID 15267463) has the molecular formula C9H6ClN3O2 and a molecular weight of 223.62 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-nitroimidazole
PubChem CID15267463
Molecular FormulaC9H6ClN3O2
Molecular Weight223.62 g/mol
Exact Mass223.01
IUPAC Name1-(3-chlorophenyl)-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(-c2cccc(Cl)c2)cn1
InChIInChI=1S/C9H6ClN3O2/c10-7-2-1-3-8(4-7)12-5-9(11-6-12)13(14)15/h1-6H
InChIKeyMSCFXYWIWLMTTP-UHFFFAOYSA-N
XLogP2.43
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 52.43
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-(3-chlorophenyl)-4-nitroimidazole?
The IUPAC name of 1-(3-chlorophenyl)-4-nitroimidazole (CID 15267463) is 1-(3-chlorophenyl)-4-nitroimidazole.
What is the SMILES notation for 1-(3-chlorophenyl)-4-nitroimidazole?
The canonical SMILES for 1-(3-chlorophenyl)-4-nitroimidazole is O=[N+]([O-])c1cn(-c2cccc(Cl)c2)cn1.
What is the InChIKey of 1-(3-chlorophenyl)-4-nitroimidazole?
The InChIKey is MSCFXYWIWLMTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2/c10-7-2-1-3-8(4-7)12-5-9(11-6-12)13(14)15/h1-6H.
What are the key properties of 1-(3-chlorophenyl)-4-nitroimidazole?
1-(3-chlorophenyl)-4-nitroimidazole has a molecular weight of 223.62 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-nitroimidazole is sourced from PubChem (CID 15267463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).