1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol

C11H15NO4 — CID 65277371

IUPAC1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC(C)O
InChIInChI=1S/C11H15NO4/c1-7-5-11(16-6-9(3)13)8(2)4-10(7)12(14)15/h4-5,9,13H,6H2,1-3H3
InChIKeyFLPBXTCJIIXWGV-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.97
Rot. Bonds4

About 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol

1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol (PubChem CID 65277371) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
PubChem CID65277371
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC(C)O
InChIInChI=1S/C11H15NO4/c1-7-5-11(16-6-9(3)13)8(2)4-10(7)12(14)15/h4-5,9,13H,6H2,1-3H3
InChIKeyFLPBXTCJIIXWGV-UHFFFAOYSA-N
XLogP1.97
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.97
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

1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
CID 64995895
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
CID 65011716
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999520
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol (CID 65277371) is 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol is Cc1cc([N+](=O)[O-])c(C)cc1OCC(C)O.
What is the InChIKey of 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol?
The InChIKey is FLPBXTCJIIXWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7-5-11(16-6-9(3)13)8(2)4-10(7)12(14)15/h4-5,9,13H,6H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol?
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol has a molecular weight of 225.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 65277371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).