3-methyl-5-(2-methyl-4-nitrophenoxy)phenol

C14H13NO4 — CID 107680644

IUPAC3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
SMILESCc1cc(O)cc(Oc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C14H13NO4/c1-9-5-12(16)8-13(6-9)19-14-4-3-11(15(17)18)7-10(14)2/h3-8,16H,1-2H3
InChIKeyVPIMJUVDBMXZED-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.71
Rot. Bonds3

About 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol

3-methyl-5-(2-methyl-4-nitrophenoxy)phenol (PubChem CID 107680644) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol.

Molecular Properties

Compound Name3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
PubChem CID107680644
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
SMILESCc1cc(O)cc(Oc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C14H13NO4/c1-9-5-12(16)8-13(6-9)19-14-4-3-11(15(17)18)7-10(14)2/h3-8,16H,1-2H3
InChIKeyVPIMJUVDBMXZED-UHFFFAOYSA-N
XLogP3.71
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.71
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-(4-methoxy-2-nitrophenoxy)-5-methylphenol
CID 107680500
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304
3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
CID 107680337
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
CID 90686642
[5-(2-methyl-4-nitrophenoxy)-2-pyridinyl]methanol
CID 69259295
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
CID 141158275
1-(3-fluoro-5-nitrophenoxy)-2,4-dimethylbenzene
CID 80752885
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol?
The IUPAC name of 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol (CID 107680644) is 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol.
What is the SMILES notation for 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol?
The canonical SMILES for 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol is Cc1cc(O)cc(Oc2ccc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol?
The InChIKey is VPIMJUVDBMXZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9-5-12(16)8-13(6-9)19-14-4-3-11(15(17)18)7-10(14)2/h3-8,16H,1-2H3.
What are the key properties of 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol?
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol has a molecular weight of 259.26 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methyl-4-nitrophenoxy)phenol is sourced from PubChem (CID 107680644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).