4-methylphenol;4-nitrophenol

C13H13NO4 — CID 68529378

IUPAC4-methylphenol;4-nitrophenol
SMILESCc1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C7H8O.C6H5NO3/c1-6-2-4-7(8)5-3-6;8-6-3-1-5(2-4-6)7(9)10/h2-5,8H,1H3;1-4,8H
InChIKeyYBOURULFYDXUJH-UHFFFAOYSA-N
MW247.25 g/mol
LogP3.00
Rot. Bonds1

About 4-methylphenol;4-nitrophenol

4-methylphenol;4-nitrophenol (PubChem CID 68529378) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-methylphenol;4-nitrophenol.

Molecular Properties

Compound Name4-methylphenol;4-nitrophenol
PubChem CID68529378
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name4-methylphenol;4-nitrophenol
SMILESCc1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C7H8O.C6H5NO3/c1-6-2-4-7(8)5-3-6;8-6-3-1-5(2-4-6)7(9)10/h2-5,8H,1H3;1-4,8H
InChIKeyYBOURULFYDXUJH-UHFFFAOYSA-N
XLogP3.00
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

4-nitrophenol
CID 88714583
4-nitrophenol;phosphane
CID 157153413
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-nitrophenol;propan-2-one
CID 18924338
calcium;hydride;4-nitrophenol
CID 173414286
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol
CID 90723883
4-nitrophenol;tris(dimethylamino)sulfanium
CID 159014687
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715

Frequently Asked Questions

What is the IUPAC name of 4-methylphenol;4-nitrophenol?
The IUPAC name of 4-methylphenol;4-nitrophenol (CID 68529378) is 4-methylphenol;4-nitrophenol.
What is the SMILES notation for 4-methylphenol;4-nitrophenol?
The canonical SMILES for 4-methylphenol;4-nitrophenol is Cc1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 4-methylphenol;4-nitrophenol?
The InChIKey is YBOURULFYDXUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H5NO3/c1-6-2-4-7(8)5-3-6;8-6-3-1-5(2-4-6)7(9)10/h2-5,8H,1H3;1-4,8H.
What are the key properties of 4-methylphenol;4-nitrophenol?
4-methylphenol;4-nitrophenol has a molecular weight of 247.25 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylphenol;4-nitrophenol is sourced from PubChem (CID 68529378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).