4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one

C11H13NO5 — CID 4641694

IUPAC4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1C(O)CC(C)=O
InChIInChI=1S/C11H13NO5/c1-7(13)5-10(14)9-6-8(12(15)16)3-4-11(9)17-2/h3-4,6,10,14H,5H2,1-2H3
InChIKeyMKTFIKYMHQLEDD-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.62
Rot. Bonds5

About 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one

4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one (PubChem CID 4641694) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
PubChem CID4641694
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1C(O)CC(C)=O
InChIInChI=1S/C11H13NO5/c1-7(13)5-10(14)9-6-8(12(15)16)3-4-11(9)17-2/h3-4,6,10,14H,5H2,1-2H3
InChIKeyMKTFIKYMHQLEDD-UHFFFAOYSA-N
XLogP1.62
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
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'}

Analyze 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-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

2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid
CID 18913798
1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol
CID 4690374
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
1-(2-methoxy-5-nitrophenyl)propan-1-amine
CID 43825597
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
CID 170818557
2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
CID 171870948
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one?
The IUPAC name of 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one (CID 4641694) is 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one.
What is the SMILES notation for 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one?
The canonical SMILES for 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one is COc1ccc([N+](=O)[O-])cc1C(O)CC(C)=O.
What is the InChIKey of 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one?
The InChIKey is MKTFIKYMHQLEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-7(13)5-10(14)9-6-8(12(15)16)3-4-11(9)17-2/h3-4,6,10,14H,5H2,1-2H3.
What are the key properties of 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one?
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one has a molecular weight of 239.23 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one is sourced from PubChem (CID 4641694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).