2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate

C13H11Cl2N3O4 — CID 60592163

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11Cl2N3O4/c1-8-16-7-12(18(20)21)17(8)2-3-22-13(19)9-4-10(14)6-11(15)5-9/h4-7H,2-3H2,1H3
InChIKeyKTGSLDQCXGUVMA-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.26
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate (PubChem CID 60592163) has the molecular formula C13H11Cl2N3O4 and a molecular weight of 344.15 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
PubChem CID60592163
Molecular FormulaC13H11Cl2N3O4
Molecular Weight344.15 g/mol
Exact Mass343.01
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11Cl2N3O4/c1-8-16-7-12(18(20)21)17(8)2-3-22-13(19)9-4-10(14)6-11(15)5-9/h4-7H,2-3H2,1H3
InChIKeyKTGSLDQCXGUVMA-UHFFFAOYSA-N
XLogP3.26
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.26
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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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
CID 47585429
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate
CID 6493434
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate
CID 166207059
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 47065433
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate (CID 60592163) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate?
The InChIKey is KTGSLDQCXGUVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O4/c1-8-16-7-12(18(20)21)17(8)2-3-22-13(19)9-4-10(14)6-11(15)5-9/h4-7H,2-3H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate has a molecular weight of 344.15 g/mol, XLogP of 3.26, 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 3,5-dichlorobenzoate is sourced from PubChem (CID 60592163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).