3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one

C12H14N2O6 — CID 102421749

IUPAC3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one
SMILESCOc1cc(C(C)(C)C(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-7(15)12(2,3)8-5-11(20-4)10(14(18)19)6-9(8)13(16)17/h5-6H,1-4H3
InChIKeySMZNBIBTYCQVSD-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.38
Rot. Bonds5

About 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one

3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one (PubChem CID 102421749) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one
PubChem CID102421749
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one
SMILESCOc1cc(C(C)(C)C(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-7(15)12(2,3)8-5-11(20-4)10(14(18)19)6-9(8)13(16)17/h5-6H,1-4H3
InChIKeySMZNBIBTYCQVSD-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one (CID 102421749) is 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one is COc1cc(C(C)(C)C(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one?
The InChIKey is SMZNBIBTYCQVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(15)12(2,3)8-5-11(20-4)10(14(18)19)6-9(8)13(16)17/h5-6H,1-4H3.
What are the key properties of 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one?
3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one has a molecular weight of 282.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,4-dinitrophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 102421749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).