4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole

C6H6ClN3O2 — CID 169477137

IUPAC4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole
SMILESO=[N+]([O-])c1[nH]cnc1C=CCCl
InChIInChI=1S/C6H6ClN3O2/c7-3-1-2-5-6(10(11)12)9-4-8-5/h1-2,4H,3H2,(H,8,9)
InChIKeyYIGSPYSUXDZFPG-UHFFFAOYSA-N
MW187.59 g/mol
LogP1.57
Rot. Bonds3

About 4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole

4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole (PubChem CID 169477137) has the molecular formula C6H6ClN3O2 and a molecular weight of 187.59 g/mol. Its IUPAC name is 4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole.

Molecular Properties

Compound Name4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole
PubChem CID169477137
Molecular FormulaC6H6ClN3O2
Molecular Weight187.59 g/mol
Exact Mass187.01
IUPAC Name4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole
SMILESO=[N+]([O-])c1[nH]cnc1C=CCCl
InChIInChI=1S/C6H6ClN3O2/c7-3-1-2-5-6(10(11)12)9-4-8-5/h1-2,4H,3H2,(H,8,9)
InChIKeyYIGSPYSUXDZFPG-UHFFFAOYSA-N
XLogP1.57
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole?
The IUPAC name of 4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole (CID 169477137) is 4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole.
What is the SMILES notation for 4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole?
The canonical SMILES for 4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole is O=[N+]([O-])c1[nH]cnc1C=CCCl.
What is the InChIKey of 4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole?
The InChIKey is YIGSPYSUXDZFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2/c7-3-1-2-5-6(10(11)12)9-4-8-5/h1-2,4H,3H2,(H,8,9).
What are the key properties of 4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole?
4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole has a molecular weight of 187.59 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-enyl)-5-nitro-1H-imidazole is sourced from PubChem (CID 169477137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).