2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate

C13H12ClN3O4 — CID 68779714

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O4/c1-9-15-8-12(17(19)20)16(9)6-7-21-13(18)10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3
InChIKeyZYBNESXCJCYEFK-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.61
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate (PubChem CID 68779714) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate
PubChem CID68779714
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O4/c1-9-15-8-12(17(19)20)16(9)6-7-21-13(18)10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3
InChIKeyZYBNESXCJCYEFK-UHFFFAOYSA-N
XLogP2.61
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate (CID 68779714) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1Cl.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate?
The InChIKey is ZYBNESXCJCYEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-9-15-8-12(17(19)20)16(9)6-7-21-13(18)10-4-2-3-5-11(10)14/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate has a molecular weight of 309.71 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chlorobenzoate is sourced from PubChem (CID 68779714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).