(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone

C20H20N2O9 — CID 158514561

IUPAC(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
SMILESCC(=O)OCc1ccc([N+](=O)[O-])c(C(C)=O)c1.CC(=O)c1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5.C9H9NO4/c1-7(13)10-5-9(6-17-8(2)14)3-4-11(10)12(15)16;1-6(12)8-4-7(5-11)2-3-9(8)10(13)14/h3-5H,6H2,1-2H3;2-4,11H,5H2,1H3
InChIKeyHLLXFVDJMBUKCX-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.15
Rot. Bonds7

About (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone

(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone (PubChem CID 158514561) has the molecular formula C20H20N2O9 and a molecular weight of 432.39 g/mol. Its IUPAC name is (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
PubChem CID158514561
Molecular FormulaC20H20N2O9
Molecular Weight432.39 g/mol
Exact Mass432.12
IUPAC Name(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
SMILESCC(=O)OCc1ccc([N+](=O)[O-])c(C(C)=O)c1.CC(=O)c1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5.C9H9NO4/c1-7(13)10-5-9(6-17-8(2)14)3-4-11(10)12(15)16;1-6(12)8-4-7(5-11)2-3-9(8)10(13)14/h3-5H,6H2,1-2H3;2-4,11H,5H2,1H3
InChIKeyHLLXFVDJMBUKCX-UHFFFAOYSA-N
XLogP3.15
TPSA166.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(3,4-dinitrophenyl)methyl acetate
CID 152629976
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
tert-butyl N-[3-(3-acetyl-4-nitrophenyl)propyl]-N-aminocarbamate
CID 70074986
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171
(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone?
The IUPAC name of (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone (CID 158514561) is (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone.
What is the SMILES notation for (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone?
The canonical SMILES for (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone is CC(=O)OCc1ccc([N+](=O)[O-])c(C(C)=O)c1.CC(=O)c1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone?
The InChIKey is HLLXFVDJMBUKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5.C9H9NO4/c1-7(13)10-5-9(6-17-8(2)14)3-4-11(10)12(15)16;1-6(12)8-4-7(5-11)2-3-9(8)10(13)14/h3-5H,6H2,1-2H3;2-4,11H,5H2,1H3.
What are the key properties of (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone?
(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone has a molecular weight of 432.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 158514561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).