2-chloro-4-ethyl-1-methyl-5-nitroimidazole

C6H8ClN3O2 — CID 21399872

IUPAC2-chloro-4-ethyl-1-methyl-5-nitroimidazole
SMILESCCc1nc(Cl)n(C)c1[N+](=O)[O-]
InChIInChI=1S/C6H8ClN3O2/c1-3-4-5(10(11)12)9(2)6(7)8-4/h3H2,1-2H3
InChIKeyKIAQNBCZSFXMQH-UHFFFAOYSA-N
MW189.60 g/mol
LogP1.54
Rot. Bonds2

About 2-chloro-4-ethyl-1-methyl-5-nitroimidazole

2-chloro-4-ethyl-1-methyl-5-nitroimidazole (PubChem CID 21399872) has the molecular formula C6H8ClN3O2 and a molecular weight of 189.60 g/mol. Its IUPAC name is 2-chloro-4-ethyl-1-methyl-5-nitroimidazole.

Molecular Properties

Compound Name2-chloro-4-ethyl-1-methyl-5-nitroimidazole
PubChem CID21399872
Molecular FormulaC6H8ClN3O2
Molecular Weight189.60 g/mol
Exact Mass189.03
IUPAC Name2-chloro-4-ethyl-1-methyl-5-nitroimidazole
SMILESCCc1nc(Cl)n(C)c1[N+](=O)[O-]
InChIInChI=1S/C6H8ClN3O2/c1-3-4-5(10(11)12)9(2)6(7)8-4/h3H2,1-2H3
InChIKeyKIAQNBCZSFXMQH-UHFFFAOYSA-N
XLogP1.54
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 51.54
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 2-chloro-4-ethyl-1-methyl-5-nitroimidazole?
The IUPAC name of 2-chloro-4-ethyl-1-methyl-5-nitroimidazole (CID 21399872) is 2-chloro-4-ethyl-1-methyl-5-nitroimidazole.
What is the SMILES notation for 2-chloro-4-ethyl-1-methyl-5-nitroimidazole?
The canonical SMILES for 2-chloro-4-ethyl-1-methyl-5-nitroimidazole is CCc1nc(Cl)n(C)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-ethyl-1-methyl-5-nitroimidazole?
The InChIKey is KIAQNBCZSFXMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O2/c1-3-4-5(10(11)12)9(2)6(7)8-4/h3H2,1-2H3.
What are the key properties of 2-chloro-4-ethyl-1-methyl-5-nitroimidazole?
2-chloro-4-ethyl-1-methyl-5-nitroimidazole has a molecular weight of 189.60 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethyl-1-methyl-5-nitroimidazole is sourced from PubChem (CID 21399872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).