2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate

C18H15ClN4O5 — CID 166207059

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Oc2ccncc2)c(Cl)c1
InChIInChI=1S/C18H15ClN4O5/c1-12-21-11-17(23(25)26)22(12)8-9-27-18(24)13-2-3-16(15(19)10-13)28-14-4-6-20-7-5-14/h2-7,10-11H,8-9H2,1H3
InChIKeyCQHUOWJPPCLUMS-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.80
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate (PubChem CID 166207059) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate
PubChem CID166207059
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Oc2ccncc2)c(Cl)c1
InChIInChI=1S/C18H15ClN4O5/c1-12-21-11-17(23(25)26)22(12)8-9-27-18(24)13-2-3-16(15(19)10-13)28-14-4-6-20-7-5-14/h2-7,10-11H,8-9H2,1H3
InChIKeyCQHUOWJPPCLUMS-UHFFFAOYSA-N
XLogP3.80
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3,5-dichlorobenzoate
CID 60592163
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
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
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid
CID 81439587
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-chloro-4-pyridin-4-yloxybenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate (CID 166207059) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Oc2ccncc2)c(Cl)c1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate?
The InChIKey is CQHUOWJPPCLUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c1-12-21-11-17(23(25)26)22(12)8-9-27-18(24)13-2-3-16(15(19)10-13)28-14-4-6-20-7-5-14/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate has a molecular weight of 402.79 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-chloro-4-pyridin-4-yloxybenzoate is sourced from PubChem (CID 166207059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).