1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one

C11H13NO5 — CID 63677101

IUPAC1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
SMILESCOCC(=O)Cc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C11H13NO5/c1-16-7-9(13)5-8-3-4-10(12(14)15)11(6-8)17-2/h3-4,6H,5,7H2,1-2H3
InChIKeyAGUFFIFQVJVSJS-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.36
Rot. Bonds6

About 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one

1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one (PubChem CID 63677101) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
PubChem CID63677101
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
SMILESCOCC(=O)Cc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C11H13NO5/c1-16-7-9(13)5-8-3-4-10(12(14)15)11(6-8)17-2/h3-4,6H,5,7H2,1-2H3
InChIKeyAGUFFIFQVJVSJS-UHFFFAOYSA-N
XLogP1.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
1-methoxy-3-(2-nitrophenyl)propan-2-one
CID 63198880
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one?
The IUPAC name of 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one (CID 63677101) is 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one?
The canonical SMILES for 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one is COCC(=O)Cc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one?
The InChIKey is AGUFFIFQVJVSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-16-7-9(13)5-8-3-4-10(12(14)15)11(6-8)17-2/h3-4,6H,5,7H2,1-2H3.
What are the key properties of 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one?
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one has a molecular weight of 239.23 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one is sourced from PubChem (CID 63677101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).