phenyl nitrate;hydrate

C6H7NO4 — CID 175136027

IUPACphenyl nitrate;hydrate
SMILESO.O=[N+]([O-])Oc1ccccc1
InChIInChI=1S/C6H5NO3.H2O/c8-7(9)10-6-4-2-1-3-5-6;/h1-5H;1H2
InChIKeySNRKCEUUDVXPIK-UHFFFAOYSA-N
MW157.12 g/mol
LogP0.43
Rot. Bonds2

About phenyl nitrate;hydrate

phenyl nitrate;hydrate (PubChem CID 175136027) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is phenyl nitrate;hydrate.

Molecular Properties

Compound Namephenyl nitrate;hydrate
PubChem CID175136027
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Namephenyl nitrate;hydrate
SMILESO.O=[N+]([O-])Oc1ccccc1
InChIInChI=1S/C6H5NO3.H2O/c8-7(9)10-6-4-2-1-3-5-6;/h1-5H;1H2
InChIKeySNRKCEUUDVXPIK-UHFFFAOYSA-N
XLogP0.43
TPSA83.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 50.43
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of phenyl nitrate;hydrate?
The IUPAC name of phenyl nitrate;hydrate (CID 175136027) is phenyl nitrate;hydrate.
What is the SMILES notation for phenyl nitrate;hydrate?
The canonical SMILES for phenyl nitrate;hydrate is O.O=[N+]([O-])Oc1ccccc1.
What is the InChIKey of phenyl nitrate;hydrate?
The InChIKey is SNRKCEUUDVXPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3.H2O/c8-7(9)10-6-4-2-1-3-5-6;/h1-5H;1H2.
What are the key properties of phenyl nitrate;hydrate?
phenyl nitrate;hydrate has a molecular weight of 157.12 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl nitrate;hydrate is sourced from PubChem (CID 175136027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).