(4-acetylphenyl)methyl nitrate

C9H9NO4 — CID 58158806

IUPAC(4-acetylphenyl)methyl nitrate
SMILESCC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c1-7(11)9-4-2-8(3-5-9)6-14-10(12)13/h2-5H,6H2,1H3
InChIKeyZIJLUMGGMCXMJC-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.60
Rot. Bonds4

About (4-acetylphenyl)methyl nitrate

(4-acetylphenyl)methyl nitrate (PubChem CID 58158806) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (4-acetylphenyl)methyl nitrate.

Molecular Properties

Compound Name(4-acetylphenyl)methyl nitrate
PubChem CID58158806
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(4-acetylphenyl)methyl nitrate
SMILESCC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c1-7(11)9-4-2-8(3-5-9)6-14-10(12)13/h2-5H,6H2,1H3
InChIKeyZIJLUMGGMCXMJC-UHFFFAOYSA-N
XLogP1.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.60
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'}

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Related Compounds

propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
(4-aminooxyphenyl)methyl nitrate
CID 144534541
1-[4-[4-[4-(methoxymethyl)phenyl]phenyl]phenyl]ethanone
CID 71344884
silver;carbanide;4-ethylbenzoic acid;molecular iodine;nitric acid;4-(nitrooxymethyl)benzoic acid;silver;hydroiodide
CID 162098408
[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate
CID 142827773
[4-(nitrooxymethyl)phenyl] formate
CID 143078636
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate
CID 71676929

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl)methyl nitrate?
The IUPAC name of (4-acetylphenyl)methyl nitrate (CID 58158806) is (4-acetylphenyl)methyl nitrate.
What is the SMILES notation for (4-acetylphenyl)methyl nitrate?
The canonical SMILES for (4-acetylphenyl)methyl nitrate is CC(=O)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of (4-acetylphenyl)methyl nitrate?
The InChIKey is ZIJLUMGGMCXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-7(11)9-4-2-8(3-5-9)6-14-10(12)13/h2-5H,6H2,1H3.
What are the key properties of (4-acetylphenyl)methyl nitrate?
(4-acetylphenyl)methyl nitrate has a molecular weight of 195.17 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)methyl nitrate is sourced from PubChem (CID 58158806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).