3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol

C12H17NO5 — CID 83008421

IUPAC3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
SMILESCOc1cc(C(C)C(C)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H17NO5/c1-7(8(2)14)9-5-11(17-3)12(18-4)6-10(9)13(15)16/h5-8,14H,1-4H3
InChIKeyGBSHUBXVUAMLHV-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.10
Rot. Bonds5

About 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol

3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol (PubChem CID 83008421) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
PubChem CID83008421
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
SMILESCOc1cc(C(C)C(C)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H17NO5/c1-7(8(2)14)9-5-11(17-3)12(18-4)6-10(9)13(15)16/h5-8,14H,1-4H3
InChIKeyGBSHUBXVUAMLHV-UHFFFAOYSA-N
XLogP2.10
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.10
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 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol 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-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
CID 55217035
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 44630810
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 7172148
N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
CID 121223924

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol?
The IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol (CID 83008421) is 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol is COc1cc(C(C)C(C)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol?
The InChIKey is GBSHUBXVUAMLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7(8(2)14)9-5-11(17-3)12(18-4)6-10(9)13(15)16/h5-8,14H,1-4H3.
What are the key properties of 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol?
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol has a molecular weight of 255.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol is sourced from PubChem (CID 83008421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).