2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate

C13H12BrN3O4 — CID 1083538

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O4/c1-9-15-8-12(17(19)20)16(9)6-7-21-13(18)10-2-4-11(14)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyQZTGFZAJZYXXAE-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.72
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate (PubChem CID 1083538) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate
PubChem CID1083538
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O4/c1-9-15-8-12(17(19)20)16(9)6-7-21-13(18)10-2-4-11(14)5-3-10/h2-5,8H,6-7H2,1H3
InChIKeyQZTGFZAJZYXXAE-UHFFFAOYSA-N
XLogP2.72
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.72
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 4-bromobenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate (CID 1083538) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate?
The InChIKey is QZTGFZAJZYXXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-9-15-8-12(17(19)20)16(9)6-7-21-13(18)10-2-4-11(14)5-3-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-bromobenzoate has a molecular weight of 354.16 g/mol, XLogP of 2.72, 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 4-bromobenzoate is sourced from PubChem (CID 1083538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).