5-chloro-2-ethyl-4-nitro-1-propylimidazole

C8H12ClN3O2 — CID 902054

IUPAC5-chloro-2-ethyl-4-nitro-1-propylimidazole
SMILESCCCn1c(CC)nc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-3-5-11-6(4-2)10-8(7(11)9)12(13)14/h3-5H2,1-2H3
InChIKeyIMYNSUFEKAABDD-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.42
Rot. Bonds4

About 5-chloro-2-ethyl-4-nitro-1-propylimidazole

5-chloro-2-ethyl-4-nitro-1-propylimidazole (PubChem CID 902054) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 5-chloro-2-ethyl-4-nitro-1-propylimidazole.

Molecular Properties

Compound Name5-chloro-2-ethyl-4-nitro-1-propylimidazole
PubChem CID902054
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name5-chloro-2-ethyl-4-nitro-1-propylimidazole
SMILESCCCn1c(CC)nc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-3-5-11-6(4-2)10-8(7(11)9)12(13)14/h3-5H2,1-2H3
InChIKeyIMYNSUFEKAABDD-UHFFFAOYSA-N
XLogP2.42
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.42
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 5-chloro-2-ethyl-4-nitro-1-propylimidazole?
The IUPAC name of 5-chloro-2-ethyl-4-nitro-1-propylimidazole (CID 902054) is 5-chloro-2-ethyl-4-nitro-1-propylimidazole.
What is the SMILES notation for 5-chloro-2-ethyl-4-nitro-1-propylimidazole?
The canonical SMILES for 5-chloro-2-ethyl-4-nitro-1-propylimidazole is CCCn1c(CC)nc([N+](=O)[O-])c1Cl.
What is the InChIKey of 5-chloro-2-ethyl-4-nitro-1-propylimidazole?
The InChIKey is IMYNSUFEKAABDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-3-5-11-6(4-2)10-8(7(11)9)12(13)14/h3-5H2,1-2H3.
What are the key properties of 5-chloro-2-ethyl-4-nitro-1-propylimidazole?
5-chloro-2-ethyl-4-nitro-1-propylimidazole has a molecular weight of 217.66 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-4-nitro-1-propylimidazole is sourced from PubChem (CID 902054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).