[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate

C17H21N3O5 — CID 21320024

IUPAC[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate
SMILESCC(=O)OC(C(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1)C(C)(C)C
InChIInChI=1S/C17H21N3O5/c1-12(21)24-15(17(2,3)4)16(19-10-9-18-11-19)25-14-7-5-13(6-8-14)20(22)23/h5-11,15-16H,1-4H3
InChIKeyRSINCCZLTYCDLI-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.35
Rot. Bonds6

About [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate

[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate (PubChem CID 21320024) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate.

Molecular Properties

Compound Name[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate
PubChem CID21320024
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate
SMILESCC(=O)OC(C(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1)C(C)(C)C
InChIInChI=1S/C17H21N3O5/c1-12(21)24-15(17(2,3)4)16(19-10-9-18-11-19)25-14-7-5-13(6-8-14)20(22)23/h5-11,15-16H,1-4H3
InChIKeyRSINCCZLTYCDLI-UHFFFAOYSA-N
XLogP3.35
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate
CID 21320017
[1-(4-chloro-3,5-dimethylphenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] N-methylcarbamate
CID 21320036
[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate
CID 54260124
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
CID 23370017
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate
CID 135384155
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
(4-nitrophenyl) ethaneperoxoate
CID 14923215
4-bromo-4-hydroxy-2-[imidazol-1-yl-(4-phenylphenoxy)methyl]-N,3,3-trimethylbutanamide
CID 70600206
1-imidazol-1-ylpropyl acetate
CID 126696666
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250

Frequently Asked Questions

What is the IUPAC name of [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate?
The IUPAC name of [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate (CID 21320024) is [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate.
What is the SMILES notation for [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate?
The canonical SMILES for [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate is CC(=O)OC(C(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1)C(C)(C)C.
What is the InChIKey of [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate?
The InChIKey is RSINCCZLTYCDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-12(21)24-15(17(2,3)4)16(19-10-9-18-11-19)25-14-7-5-13(6-8-14)20(22)23/h5-11,15-16H,1-4H3.
What are the key properties of [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate?
[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate has a molecular weight of 347.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate is sourced from PubChem (CID 21320024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).