(2-butan-2-yl-4,6-dinitrophenyl) acetate

C12H14N2O6 — CID 17776

IUPAC(2-butan-2-yl-4,6-dinitrophenyl) acetate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3
InChIKeyRDJTWDKSYLLHRW-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.94
Rot. Bonds5

About (2-butan-2-yl-4,6-dinitrophenyl) acetate

(2-butan-2-yl-4,6-dinitrophenyl) acetate (PubChem CID 17776) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2-butan-2-yl-4,6-dinitrophenyl) acetate.

Molecular Properties

Compound Name(2-butan-2-yl-4,6-dinitrophenyl) acetate
PubChem CID17776
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(2-butan-2-yl-4,6-dinitrophenyl) acetate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3
InChIKeyRDJTWDKSYLLHRW-UHFFFAOYSA-N
XLogP2.94
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.94
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Binapacryl
CID 10234
Dinobuton
CID 13783
Musk ambrette
CID 6753
Meptyldinocap
CID 5284389
Medinoterb acetate
CID 305544
2-Methyl-4,6-dinitrophenyl acetate
CID 29079
2,4-Dinitrophenyl acetate
CID 20224
Dinoterb acetate
CID 76666
Dinoseb ammonium salt
CID 22851
[2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate
CID 53249535
Carbonic acid, 2,4-dinitro-6-(1-propylpentyl)phenyl methyl ester, mixt. with 2-(1-ethylhexyl)-4,6-dinitrophenyl methyl carbonate
CID 202240
Butyric acid, ester with 4,6-dinitro-o-cresol
CID 44847

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-4,6-dinitrophenyl) acetate?
The IUPAC name of (2-butan-2-yl-4,6-dinitrophenyl) acetate (CID 17776) is (2-butan-2-yl-4,6-dinitrophenyl) acetate.
What is the SMILES notation for (2-butan-2-yl-4,6-dinitrophenyl) acetate?
The canonical SMILES for (2-butan-2-yl-4,6-dinitrophenyl) acetate is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O.
What is the InChIKey of (2-butan-2-yl-4,6-dinitrophenyl) acetate?
The InChIKey is RDJTWDKSYLLHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3.
What are the key properties of (2-butan-2-yl-4,6-dinitrophenyl) acetate?
(2-butan-2-yl-4,6-dinitrophenyl) acetate has a molecular weight of 282.25 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-4,6-dinitrophenyl) acetate is sourced from PubChem (CID 17776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).