3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one

C14H19NO6 — CID 59707797

IUPAC3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
SMILESCOc1cc(COC(C)(C)C(C)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H19NO6/c1-9(16)14(2,3)21-8-10-6-12(19-4)13(20-5)7-11(10)15(17)18/h6-7H,8H2,1-5H3
InChIKeyTXZGCIRQLCIGNM-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.50
Rot. Bonds7

About 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one

3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one (PubChem CID 59707797) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
PubChem CID59707797
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
SMILESCOc1cc(COC(C)(C)C(C)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H19NO6/c1-9(16)14(2,3)21-8-10-6-12(19-4)13(20-5)7-11(10)15(17)18/h6-7H,8H2,1-5H3
InChIKeyTXZGCIRQLCIGNM-UHFFFAOYSA-N
XLogP2.50
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.50
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'}

Analyze 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methoxymethoxy]-2-methoxy-3-methylbutanoate
CID 144955666
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one (CID 59707797) is 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one is COc1cc(COC(C)(C)C(C)=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one?
The InChIKey is TXZGCIRQLCIGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-9(16)14(2,3)21-8-10-6-12(19-4)13(20-5)7-11(10)15(17)18/h6-7H,8H2,1-5H3.
What are the key properties of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one?
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one is sourced from PubChem (CID 59707797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).