methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate

C7H9N3O4 — CID 10488211

IUPACmethyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate
SMILESCOC(=O)Cc1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C7H9N3O4/c1-9-5(3-7(11)14-2)8-4-6(9)10(12)13/h4H,3H2,1-2H3
InChIKeyKIJZAZSMFRVHEP-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.04
Rot. Bonds3

About methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate

methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate (PubChem CID 10488211) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate
PubChem CID10488211
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Namemethyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate
SMILESCOC(=O)Cc1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C7H9N3O4/c1-9-5(3-7(11)14-2)8-4-6(9)10(12)13/h4H,3H2,1-2H3
InChIKeyKIJZAZSMFRVHEP-UHFFFAOYSA-N
XLogP0.04
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.04
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

methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone
CID 21404891
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
[(Z)-2-(1-methyl-5-nitroimidazol-2-yl)ethylideneamino]urea
CID 51062678
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789
methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
CID 156579839
1-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]triazol-4-yl]ethanone
CID 86763254
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
methyl 4-(1-methyl-5-nitroimidazol-2-yl)benzoate
CID 23275075
1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea
CID 86803452
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10992121
[5-chloro-2-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]methanamine
CID 170555987

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate?
The IUPAC name of methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate (CID 10488211) is methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate.
What is the SMILES notation for methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate?
The canonical SMILES for methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate is COC(=O)Cc1ncc([N+](=O)[O-])n1C.
What is the InChIKey of methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate?
The InChIKey is KIJZAZSMFRVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-9-5(3-7(11)14-2)8-4-6(9)10(12)13/h4H,3H2,1-2H3.
What are the key properties of methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate?
methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate has a molecular weight of 199.17 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate is sourced from PubChem (CID 10488211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).