ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate

C14H15N3O4 — CID 20711237

IUPACethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ccccc1C)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4/c1-3-21-14(18)13(11-7-5-4-6-10(11)2)16-8-12(15-9-16)17(19)20/h4-9,13H,3H2,1-2H3
InChIKeyYBUNGHVCZUTMFL-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.25
Rot. Bonds5

About ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate

ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate (PubChem CID 20711237) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate
PubChem CID20711237
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ccccc1C)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4/c1-3-21-14(18)13(11-7-5-4-6-10(11)2)16-8-12(15-9-16)17(19)20/h4-9,13H,3H2,1-2H3
InChIKeyYBUNGHVCZUTMFL-UHFFFAOYSA-N
XLogP2.25
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.25
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

methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate
CID 15163430
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251
2-(4-nitroimidazol-1-yl)butanoic acid
CID 43808912
2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione
CID 11739557
1-(4-nitroimidazol-1-yl)ethyl pentanoate
CID 86232157
ethyl 2-(3-nitro-1,2,4-triazol-1-yl)-2-phenylacetate
CID 106676929
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 51940184
ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
CID 67769246
3-(4-nitroimidazol-1-yl)butan-2-one
CID 62023344
3-methoxy-2-(4-nitroimidazol-1-yl)propanehydrazide
CID 103229845
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate (CID 20711237) is ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate is CCOC(=O)C(c1ccccc1C)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate?
The InChIKey is YBUNGHVCZUTMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-21-14(18)13(11-7-5-4-6-10(11)2)16-8-12(15-9-16)17(19)20/h4-9,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate?
ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate has a molecular weight of 289.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate is sourced from PubChem (CID 20711237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).