methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate

C16H19N3O6 — CID 54755051

IUPACmethyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1OCC(O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C16H19N3O6/c1-10-5-4-6-13(15(10)16(21)24-3)25-9-12(20)8-18-11(2)17-7-14(18)19(22)23/h4-7,12,20H,8-9H2,1-3H3
InChIKeyOYTIKEXWCGMIKU-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.63
Rot. Bonds7

About methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate

methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate (PubChem CID 54755051) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate
PubChem CID54755051
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Namemethyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1OCC(O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C16H19N3O6/c1-10-5-4-6-13(15(10)16(21)24-3)25-9-12(20)8-18-11(2)17-7-14(18)19(22)23/h4-7,12,20H,8-9H2,1-3H3
InChIKeyOYTIKEXWCGMIKU-UHFFFAOYSA-N
XLogP1.63
TPSA116.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
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

1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 109411147
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
CID 175230485
1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 67790834
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 538001
1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 146014908
1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 110017832
2-methoxy-N'-[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]benzohydrazide
CID 155884559
1-(dipropylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 11300601
ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
CID 134131516
1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 166283473
1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 134130579

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate?
The IUPAC name of methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate (CID 54755051) is methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate?
The canonical SMILES for methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate is COC(=O)c1c(C)cccc1OCC(O)Cn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate?
The InChIKey is OYTIKEXWCGMIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-10-5-4-6-13(15(10)16(21)24-3)25-9-12(20)8-18-11(2)17-7-14(18)19(22)23/h4-7,12,20H,8-9H2,1-3H3.
What are the key properties of methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate?
methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate has a molecular weight of 349.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propoxy]-6-methylbenzoate is sourced from PubChem (CID 54755051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).