2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C16H17N3O6 — CID 47065433

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17N3O6/c1-11-17-10-15(19(21)22)18(11)5-8-25-16(20)12-3-4-13-14(9-12)24-7-2-6-23-13/h3-4,9-10H,2,5-8H2,1H3
InChIKeyUFGCESFRGMQNNH-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.12
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 47065433) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID47065433
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17N3O6/c1-11-17-10-15(19(21)22)18(11)5-8-25-16(20)12-3-4-13-14(9-12)24-7-2-6-23-13/h3-4,9-10H,2,5-8H2,1H3
InChIKeyUFGCESFRGMQNNH-UHFFFAOYSA-N
XLogP2.12
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.12
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 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55377214
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
CID 47585429
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 3-chloro-4-pyridin-4-yloxybenzoate
CID 166207059
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 47065433) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is UFGCESFRGMQNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-11-17-10-15(19(21)22)18(11)5-8-25-16(20)12-3-4-13-14(9-12)24-7-2-6-23-13/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 2.12, 5 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 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 47065433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).