acetyl acetate;nitrobenzene

C10H11NO5 — CID 172833883

IUPACacetyl acetate;nitrobenzene
SMILESCC(=O)OC(C)=O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C4H6O3/c8-7(9)6-4-2-1-3-5-6;1-3(5)7-4(2)6/h1-5H;1-2H3
InChIKeyVWRPYJPQVGFOLZ-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.69
Rot. Bonds1

About acetyl acetate;nitrobenzene

acetyl acetate;nitrobenzene (PubChem CID 172833883) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is acetyl acetate;nitrobenzene.

Molecular Properties

Compound Nameacetyl acetate;nitrobenzene
PubChem CID172833883
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Nameacetyl acetate;nitrobenzene
SMILESCC(=O)OC(C)=O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C4H6O3/c8-7(9)6-4-2-1-3-5-6;1-3(5)7-4(2)6/h1-5H;1-2H3
InChIKeyVWRPYJPQVGFOLZ-UHFFFAOYSA-N
XLogP1.69
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
acetic acid;benzene;nitrobenzene;propane
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CID 173344007
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
nitrobenzene;propanamide
CID 91549320
nitrobenzene;sulfanol
CID 174553859
arsane;nitrobenzene
CID 174282180
azanium nitrobenzene
CID 22989049
azane;nitrobenzene
CID 23197461
benzene;iron;nitrobenzene
CID 174446919

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;nitrobenzene?
The IUPAC name of acetyl acetate;nitrobenzene (CID 172833883) is acetyl acetate;nitrobenzene.
What is the SMILES notation for acetyl acetate;nitrobenzene?
The canonical SMILES for acetyl acetate;nitrobenzene is CC(=O)OC(C)=O.O=[N+]([O-])c1ccccc1.
What is the InChIKey of acetyl acetate;nitrobenzene?
The InChIKey is VWRPYJPQVGFOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C4H6O3/c8-7(9)6-4-2-1-3-5-6;1-3(5)7-4(2)6/h1-5H;1-2H3.
What are the key properties of acetyl acetate;nitrobenzene?
acetyl acetate;nitrobenzene has a molecular weight of 225.20 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;nitrobenzene is sourced from PubChem (CID 172833883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).