3-(4-methoxy-2-nitrophenyl)pentan-2-one

C12H15NO4 — CID 55161989

IUPAC3-(4-methoxy-2-nitrophenyl)pentan-2-one
SMILESCCC(C(C)=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-10(8(2)14)11-6-5-9(17-3)7-12(11)13(15)16/h5-7,10H,4H2,1-3H3
InChIKeyOALMYORYVPARKQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.69
Rot. Bonds5

About 3-(4-methoxy-2-nitrophenyl)pentan-2-one

3-(4-methoxy-2-nitrophenyl)pentan-2-one (PubChem CID 55161989) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(4-methoxy-2-nitrophenyl)pentan-2-one.

Molecular Properties

Compound Name3-(4-methoxy-2-nitrophenyl)pentan-2-one
PubChem CID55161989
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(4-methoxy-2-nitrophenyl)pentan-2-one
SMILESCCC(C(C)=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-10(8(2)14)11-6-5-9(17-3)7-12(11)13(15)16/h5-7,10H,4H2,1-3H3
InChIKeyOALMYORYVPARKQ-UHFFFAOYSA-N
XLogP2.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methoxy-2-nitrophenyl)pentan-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

3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one
CID 144958620
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
3-(5-bromo-2-nitrophenyl)pentan-2-one
CID 65342230
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-nitrophenyl)pentan-2-one?
The IUPAC name of 3-(4-methoxy-2-nitrophenyl)pentan-2-one (CID 55161989) is 3-(4-methoxy-2-nitrophenyl)pentan-2-one.
What is the SMILES notation for 3-(4-methoxy-2-nitrophenyl)pentan-2-one?
The canonical SMILES for 3-(4-methoxy-2-nitrophenyl)pentan-2-one is CCC(C(C)=O)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methoxy-2-nitrophenyl)pentan-2-one?
The InChIKey is OALMYORYVPARKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-10(8(2)14)11-6-5-9(17-3)7-12(11)13(15)16/h5-7,10H,4H2,1-3H3.
What are the key properties of 3-(4-methoxy-2-nitrophenyl)pentan-2-one?
3-(4-methoxy-2-nitrophenyl)pentan-2-one has a molecular weight of 237.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-nitrophenyl)pentan-2-one is sourced from PubChem (CID 55161989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).