1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol

C16H17NO4 — CID 62373994

IUPAC1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
SMILESCc1ccc([N+](=O)[O-])cc1OCC(C)(O)c1ccccc1
InChIInChI=1S/C16H17NO4/c1-12-8-9-14(17(19)20)10-15(12)21-11-16(2,18)13-6-4-3-5-7-13/h3-10,18H,11H2,1-2H3
InChIKeySYMLLHGCKHZABW-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.19
Rot. Bonds5

About 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol

1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol (PubChem CID 62373994) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
PubChem CID62373994
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
SMILESCc1ccc([N+](=O)[O-])cc1OCC(C)(O)c1ccccc1
InChIInChI=1S/C16H17NO4/c1-12-8-9-14(17(19)20)10-15(12)21-11-16(2,18)13-6-4-3-5-7-13/h3-10,18H,11H2,1-2H3
InChIKeySYMLLHGCKHZABW-UHFFFAOYSA-N
XLogP3.19
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.19
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-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373825
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate
CID 158531018
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol?
The IUPAC name of 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol (CID 62373994) is 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol.
What is the SMILES notation for 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol?
The canonical SMILES for 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol is Cc1ccc([N+](=O)[O-])cc1OCC(C)(O)c1ccccc1.
What is the InChIKey of 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol?
The InChIKey is SYMLLHGCKHZABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-12-8-9-14(17(19)20)10-15(12)21-11-16(2,18)13-6-4-3-5-7-13/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol?
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol has a molecular weight of 287.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol is sourced from PubChem (CID 62373994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).