tert-butyl 4-acetyl-3-nitrobenzoate

C13H15NO5 — CID 71466813

IUPACtert-butyl 4-acetyl-3-nitrobenzoate
SMILESCC(=O)c1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-8(15)10-6-5-9(7-11(10)14(17)18)12(16)19-13(2,3)4/h5-7H,1-4H3
InChIKeyDYAUKUYJOIKVJV-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl 4-acetyl-3-nitrobenzoate

tert-butyl 4-acetyl-3-nitrobenzoate (PubChem CID 71466813) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is tert-butyl 4-acetyl-3-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-acetyl-3-nitrobenzoate
PubChem CID71466813
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nametert-butyl 4-acetyl-3-nitrobenzoate
SMILESCC(=O)c1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-8(15)10-6-5-9(7-11(10)14(17)18)12(16)19-13(2,3)4/h5-7H,1-4H3
InChIKeyDYAUKUYJOIKVJV-UHFFFAOYSA-N
XLogP2.75
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
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

tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
CID 159304432
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 2-nitro-4-propanoylbenzenecarboperoxoate
CID 174551936
methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate
CID 135153701
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-3-nitrobenzoate?
The IUPAC name of tert-butyl 4-acetyl-3-nitrobenzoate (CID 71466813) is tert-butyl 4-acetyl-3-nitrobenzoate.
What is the SMILES notation for tert-butyl 4-acetyl-3-nitrobenzoate?
The canonical SMILES for tert-butyl 4-acetyl-3-nitrobenzoate is CC(=O)c1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-acetyl-3-nitrobenzoate?
The InChIKey is DYAUKUYJOIKVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(15)10-6-5-9(7-11(10)14(17)18)12(16)19-13(2,3)4/h5-7H,1-4H3.
What are the key properties of tert-butyl 4-acetyl-3-nitrobenzoate?
tert-butyl 4-acetyl-3-nitrobenzoate has a molecular weight of 265.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-3-nitrobenzoate is sourced from PubChem (CID 71466813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).