3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol

C12H17NO4 — CID 89442409

IUPAC3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(CC(C)(C)CO)c1
InChIInChI=1S/C12H17NO4/c1-12(2,8-14)7-9-6-10(17-3)4-5-11(9)13(15)16/h4-6,14H,7-8H2,1-3H3
InChIKeyLEIBODJLIFNOAS-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.16
Rot. Bonds5

About 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol

3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol (PubChem CID 89442409) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
PubChem CID89442409
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(CC(C)(C)CO)c1
InChIInChI=1S/C12H17NO4/c1-12(2,8-14)7-9-6-10(17-3)4-5-11(9)13(15)16/h4-6,14H,7-8H2,1-3H3
InChIKeyLEIBODJLIFNOAS-UHFFFAOYSA-N
XLogP2.16
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549
2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
CID 20976161
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
ethane;5-methoxy-2-nitrophenol
CID 143133372
(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate
CID 166335315
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926
(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol (CID 89442409) is 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol is COc1ccc([N+](=O)[O-])c(CC(C)(C)CO)c1.
What is the InChIKey of 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol?
The InChIKey is LEIBODJLIFNOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,8-14)7-9-6-10(17-3)4-5-11(9)13(15)16/h4-6,14H,7-8H2,1-3H3.
What are the key properties of 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol?
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol has a molecular weight of 239.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 89442409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).