(3,4-dinitrophenyl)methyl acetate

C9H8N2O6 — CID 152629976

IUPAC(3,4-dinitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O6/c1-6(12)17-5-7-2-3-8(10(13)14)9(4-7)11(15)16/h2-4H,5H2,1H3
InChIKeyZDIAOMGOZRGHMD-UHFFFAOYSA-N
MW240.17 g/mol
LogP1.57
Rot. Bonds4

About (3,4-dinitrophenyl)methyl acetate

(3,4-dinitrophenyl)methyl acetate (PubChem CID 152629976) has the molecular formula C9H8N2O6 and a molecular weight of 240.17 g/mol. Its IUPAC name is (3,4-dinitrophenyl)methyl acetate.

Molecular Properties

Compound Name(3,4-dinitrophenyl)methyl acetate
PubChem CID152629976
Molecular FormulaC9H8N2O6
Molecular Weight240.17 g/mol
Exact Mass240.04
IUPAC Name(3,4-dinitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O6/c1-6(12)17-5-7-2-3-8(10(13)14)9(4-7)11(15)16/h2-4H,5H2,1H3
InChIKeyZDIAOMGOZRGHMD-UHFFFAOYSA-N
XLogP1.57
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 51.57
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'}

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Related Compounds

(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 158514561
(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate
CID 87352659
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate
CID 87352787
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate
CID 171494348
[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane
CID 171494347
(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239

Frequently Asked Questions

What is the IUPAC name of (3,4-dinitrophenyl)methyl acetate?
The IUPAC name of (3,4-dinitrophenyl)methyl acetate (CID 152629976) is (3,4-dinitrophenyl)methyl acetate.
What is the SMILES notation for (3,4-dinitrophenyl)methyl acetate?
The canonical SMILES for (3,4-dinitrophenyl)methyl acetate is CC(=O)OCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of (3,4-dinitrophenyl)methyl acetate?
The InChIKey is ZDIAOMGOZRGHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O6/c1-6(12)17-5-7-2-3-8(10(13)14)9(4-7)11(15)16/h2-4H,5H2,1H3.
What are the key properties of (3,4-dinitrophenyl)methyl acetate?
(3,4-dinitrophenyl)methyl acetate has a molecular weight of 240.17 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dinitrophenyl)methyl acetate is sourced from PubChem (CID 152629976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).