(4-acetyl-3-nitrophenyl) butaneperoxoate

C12H13NO6 — CID 174769094

IUPAC(4-acetyl-3-nitrophenyl) butaneperoxoate
SMILESCCCC(=O)OOc1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO6/c1-3-4-12(15)19-18-9-5-6-10(8(2)14)11(7-9)13(16)17/h5-7H,3-4H2,1-2H3
InChIKeyAVPJOOKYWZXNEM-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.43
Rot. Bonds6

About (4-acetyl-3-nitrophenyl) butaneperoxoate

(4-acetyl-3-nitrophenyl) butaneperoxoate (PubChem CID 174769094) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is (4-acetyl-3-nitrophenyl) butaneperoxoate.

Molecular Properties

Compound Name(4-acetyl-3-nitrophenyl) butaneperoxoate
PubChem CID174769094
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name(4-acetyl-3-nitrophenyl) butaneperoxoate
SMILESCCCC(=O)OOc1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO6/c1-3-4-12(15)19-18-9-5-6-10(8(2)14)11(7-9)13(16)17/h5-7H,3-4H2,1-2H3
InChIKeyAVPJOOKYWZXNEM-UHFFFAOYSA-N
XLogP2.43
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.43
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
CID 103283993
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
1-[4-(3,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529805
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
(3-amino-4-chlorophenyl) butaneperoxoate
CID 174747534
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529803
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-nitrophenyl) butaneperoxoate?
The IUPAC name of (4-acetyl-3-nitrophenyl) butaneperoxoate (CID 174769094) is (4-acetyl-3-nitrophenyl) butaneperoxoate.
What is the SMILES notation for (4-acetyl-3-nitrophenyl) butaneperoxoate?
The canonical SMILES for (4-acetyl-3-nitrophenyl) butaneperoxoate is CCCC(=O)OOc1ccc(C(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-acetyl-3-nitrophenyl) butaneperoxoate?
The InChIKey is AVPJOOKYWZXNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-3-4-12(15)19-18-9-5-6-10(8(2)14)11(7-9)13(16)17/h5-7H,3-4H2,1-2H3.
What are the key properties of (4-acetyl-3-nitrophenyl) butaneperoxoate?
(4-acetyl-3-nitrophenyl) butaneperoxoate has a molecular weight of 267.24 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-nitrophenyl) butaneperoxoate is sourced from PubChem (CID 174769094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).