2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol

C12H17NO4 — CID 79361061

IUPAC2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
SMILESCc1ccc([N+](=O)[O-])cc1OCCC(C)(C)O
InChIInChI=1S/C12H17NO4/c1-9-4-5-10(13(15)16)8-11(9)17-7-6-12(2,3)14/h4-5,8,14H,6-7H2,1-3H3
InChIKeySMMIWZMAWTUIIA-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.44
Rot. Bonds5

About 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol

2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol (PubChem CID 79361061) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
PubChem CID79361061
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
SMILESCc1ccc([N+](=O)[O-])cc1OCCC(C)(C)O
InChIInChI=1S/C12H17NO4/c1-9-4-5-10(13(15)16)8-11(9)17-7-6-12(2,3)14/h4-5,8,14H,6-7H2,1-3H3
InChIKeySMMIWZMAWTUIIA-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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

2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
1-(2-methyl-5-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373994
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol?
The IUPAC name of 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol (CID 79361061) is 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol.
What is the SMILES notation for 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol?
The canonical SMILES for 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol is Cc1ccc([N+](=O)[O-])cc1OCCC(C)(C)O.
What is the InChIKey of 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol?
The InChIKey is SMMIWZMAWTUIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9-4-5-10(13(15)16)8-11(9)17-7-6-12(2,3)14/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol?
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol has a molecular weight of 239.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol is sourced from PubChem (CID 79361061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).