nitrobenzene;phenylmethanol

C13H13NO3 — CID 160558550

IUPACnitrobenzene;phenylmethanol
SMILESO=[N+]([O-])c1ccccc1.OCc1ccccc1
InChIInChI=1S/C7H8O.C6H5NO2/c8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-5,8H,6H2;1-5H
InChIKeyQYZVIEPHTRCRGH-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.77
Rot. Bonds2

About nitrobenzene;phenylmethanol

nitrobenzene;phenylmethanol (PubChem CID 160558550) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is nitrobenzene;phenylmethanol.

Molecular Properties

Compound Namenitrobenzene;phenylmethanol
PubChem CID160558550
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namenitrobenzene;phenylmethanol
SMILESO=[N+]([O-])c1ccccc1.OCc1ccccc1
InChIInChI=1S/C7H8O.C6H5NO2/c8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-5,8H,6H2;1-5H
InChIKeyQYZVIEPHTRCRGH-UHFFFAOYSA-N
XLogP2.77
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

carbonic acid;4-nitrophenol;phenylmethanol
CID 129275137
carbonic acid;ethane-1,2-diol;nitrobenzene
CID 175059732
carbonic acid;nitrobenzene
CID 68662598
nitrobenzene;sulfanol
CID 174553859
carbonic acid;nitrobenzene
CID 158100196
benzene;iron;nitrobenzene
CID 174446919
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
carbonic acid;methane;nitrobenzene
CID 173344007

Frequently Asked Questions

What is the IUPAC name of nitrobenzene;phenylmethanol?
The IUPAC name of nitrobenzene;phenylmethanol (CID 160558550) is nitrobenzene;phenylmethanol.
What is the SMILES notation for nitrobenzene;phenylmethanol?
The canonical SMILES for nitrobenzene;phenylmethanol is O=[N+]([O-])c1ccccc1.OCc1ccccc1.
What is the InChIKey of nitrobenzene;phenylmethanol?
The InChIKey is QYZVIEPHTRCRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H5NO2/c8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-5,8H,6H2;1-5H.
What are the key properties of nitrobenzene;phenylmethanol?
nitrobenzene;phenylmethanol has a molecular weight of 231.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene;phenylmethanol is sourced from PubChem (CID 160558550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).