2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol

C11H15NO4 — CID 115870896

IUPAC2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
SMILESCc1ccc(OCC(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO4/c1-8-3-4-11(10(5-8)12(14)15)16-7-9(2)6-13/h3-5,9,13H,6-7H2,1-2H3
InChIKeyCVXHZYMIZBMNRN-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.91
Rot. Bonds5

About 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol

2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol (PubChem CID 115870896) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
PubChem CID115870896
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
SMILESCc1ccc(OCC(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO4/c1-8-3-4-11(10(5-8)12(14)15)16-7-9(2)6-13/h3-5,9,13H,6-7H2,1-2H3
InChIKeyCVXHZYMIZBMNRN-UHFFFAOYSA-N
XLogP1.91
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.91
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

3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
3-(2,5-dimethylphenoxy)-2-methylpropan-1-ol
CID 82075966
3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
CID 115870766
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate
CID 5334112
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol?
The IUPAC name of 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol (CID 115870896) is 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol.
What is the SMILES notation for 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol?
The canonical SMILES for 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol is Cc1ccc(OCC(C)CO)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol?
The InChIKey is CVXHZYMIZBMNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-8-3-4-11(10(5-8)12(14)15)16-7-9(2)6-13/h3-5,9,13H,6-7H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol?
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol has a molecular weight of 225.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol is sourced from PubChem (CID 115870896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).