4-nitrophenol

C12H10N2O6 — CID 88714583

IUPAC4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/2C6H5NO3/c2*8-6-3-1-5(2-4-6)7(9)10/h2*1-4,8H
InChIKeyFYKHWKNFKLTGNX-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.60
Rot. Bonds2

About 4-nitrophenol

4-nitrophenol (PubChem CID 88714583) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is 4-nitrophenol.

Molecular Properties

Compound Name4-nitrophenol
PubChem CID88714583
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Name4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/2C6H5NO3/c2*8-6-3-1-5(2-4-6)7(9)10/h2*1-4,8H
InChIKeyFYKHWKNFKLTGNX-UHFFFAOYSA-N
XLogP2.60
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;phosphane
CID 157153413
calcium;hydride;4-nitrophenol
CID 173414286
4-nitrophenol;propan-2-one
CID 18924338
4-methylphenol;4-nitrophenol
CID 68529378
octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate
CID 139075544
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
4-nitrophenol;tris(dimethylamino)sulfanium
CID 159014687
4-[[2-[(4-nitrophenyl)methyl]hydrazinyl]methyl]phenol
CID 57008616
CID 6330464
CID 6330464
4-nitrophenol;phenyl hypochlorite
CID 174923646
4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol
CID 139089084
1,4-dinitrobenzene;nitrous acid
CID 174371180

Frequently Asked Questions

What is the IUPAC name of 4-nitrophenol?
The IUPAC name of 4-nitrophenol (CID 88714583) is 4-nitrophenol.
What is the SMILES notation for 4-nitrophenol?
The canonical SMILES for 4-nitrophenol is O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 4-nitrophenol?
The InChIKey is FYKHWKNFKLTGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5NO3/c2*8-6-3-1-5(2-4-6)7(9)10/h2*1-4,8H.
What are the key properties of 4-nitrophenol?
4-nitrophenol has a molecular weight of 278.22 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrophenol is sourced from PubChem (CID 88714583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).