2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate

C14H14ClN3O4 — CID 165350326

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc(CCl)c1
InChIInChI=1S/C14H14ClN3O4/c1-10-16-9-13(18(20)21)17(10)5-6-22-14(19)12-4-2-3-11(7-12)8-15/h2-4,7,9H,5-6,8H2,1H3
InChIKeyLDLHLZQDBQATOV-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.70
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate (PubChem CID 165350326) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
PubChem CID165350326
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc(CCl)c1
InChIInChI=1S/C14H14ClN3O4/c1-10-16-9-13(18(20)21)17(10)5-6-22-14(19)12-4-2-3-11(7-12)8-15/h2-4,7,9H,5-6,8H2,1H3
InChIKeyLDLHLZQDBQATOV-UHFFFAOYSA-N
XLogP2.70
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
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CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
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
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 3-chloro-4-pyridin-4-yloxybenzoate
CID 166207059
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55377214
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate (CID 165350326) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc(CCl)c1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate?
The InChIKey is LDLHLZQDBQATOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-10-16-9-13(18(20)21)17(10)5-6-22-14(19)12-4-2-3-11(7-12)8-15/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate has a molecular weight of 323.74 g/mol, XLogP of 2.70, 6 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-(chloromethyl)benzoate is sourced from PubChem (CID 165350326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).