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

C12H15NO4 — CID 151212861

IUPAC(2-tert-butyl-4-nitrophenyl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C12H15NO4/c1-8(14)17-11-6-5-9(13(15)16)7-10(11)12(2,3)4/h5-7H,1-4H3
InChIKeyNKQHNMXHTGLOJT-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.82
Rot. Bonds2

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

(2-tert-butyl-4-nitrophenyl) acetate (PubChem CID 151212861) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2-tert-butyl-4-nitrophenyl) acetate.

Molecular Properties

Compound Name(2-tert-butyl-4-nitrophenyl) acetate
PubChem CID151212861
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2-tert-butyl-4-nitrophenyl) acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C12H15NO4/c1-8(14)17-11-6-5-9(13(15)16)7-10(11)12(2,3)4/h5-7H,1-4H3
InChIKeyNKQHNMXHTGLOJT-UHFFFAOYSA-N
XLogP2.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
(2-iodo-5-nitrophenyl) acetate
CID 11347338
N-(2-tert-butyl-4-nitrophenyl)hydroxylamine
CID 18546587
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate
CID 160643930
2-methyl-2-(2-methyl-5-nitrophenyl)propanoic acid
CID 131526104
1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene
CID 154264981
tert-butyl-[2-[2-[tert-butyl(dimethyl)silyl]-4-nitrophenoxy]-5-nitrophenyl]-dimethylsilane
CID 18942791
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-nitrophenyl) acetate?
The IUPAC name of (2-tert-butyl-4-nitrophenyl) acetate (CID 151212861) is (2-tert-butyl-4-nitrophenyl) acetate.
What is the SMILES notation for (2-tert-butyl-4-nitrophenyl) acetate?
The canonical SMILES for (2-tert-butyl-4-nitrophenyl) acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1C(C)(C)C.
What is the InChIKey of (2-tert-butyl-4-nitrophenyl) acetate?
The InChIKey is NKQHNMXHTGLOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)17-11-6-5-9(13(15)16)7-10(11)12(2,3)4/h5-7H,1-4H3.
What are the key properties of (2-tert-butyl-4-nitrophenyl) acetate?
(2-tert-butyl-4-nitrophenyl) acetate has a molecular weight of 237.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-nitrophenyl) acetate is sourced from PubChem (CID 151212861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).