tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate

C12H15NO5 — CID 19751054

IUPACtert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-11(15)7-8-4-5-10(14)9(6-8)13(16)17/h4-6,14H,7H2,1-3H3
InChIKeySVWFCYXYMMUOOF-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate

tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate (PubChem CID 19751054) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
PubChem CID19751054
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nametert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-11(15)7-8-4-5-10(14)9(6-8)13(16)17/h4-6,14H,7H2,1-3H3
InChIKeySVWFCYXYMMUOOF-UHFFFAOYSA-N
XLogP2.18
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-O-tert-butyl 1-O-methyl (3S)-4-ethyl-3-[(4-hydroxy-3-nitrophenyl)methyl]hexanedioate
CID 129195249
tert-butyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 137357211
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
CID 546506
tert-butyl 2-(5-nitroquinolin-3-yl)acetate
CID 164563331
methyl (2R)-2-formamido-3-(4-hydroxy-3-nitrophenyl)-2-methylpropanoate
CID 88762421
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
CID 53342667
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
2-piperidin-4-ylpropan-2-yl 2-(3-methyl-4-nitrophenyl)acetate
CID 155605334
2-(4-hydroxy-3-nitrophenyl)ethanimidamide
CID 151168662
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate?
The IUPAC name of tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate (CID 19751054) is tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate?
The canonical SMILES for tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate is CC(C)(C)OC(=O)Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate?
The InChIKey is SVWFCYXYMMUOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2,3)18-11(15)7-8-4-5-10(14)9(6-8)13(16)17/h4-6,14H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate?
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate has a molecular weight of 253.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate is sourced from PubChem (CID 19751054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).