[nitro(phenyl)methyl] nitrate

C7H6N2O5 — CID 22161330

IUPAC[nitro(phenyl)methyl] nitrate
SMILESO=[N+]([O-])OC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5/c10-8(11)7(14-9(12)13)6-4-2-1-3-5-6/h1-5,7H
InChIKeyHVNULTFSMAPOBH-UHFFFAOYSA-N
MW198.13 g/mol
LogP1.17
Rot. Bonds4

About [nitro(phenyl)methyl] nitrate

[nitro(phenyl)methyl] nitrate (PubChem CID 22161330) has the molecular formula C7H6N2O5 and a molecular weight of 198.13 g/mol. Its IUPAC name is [nitro(phenyl)methyl] nitrate.

Molecular Properties

Compound Name[nitro(phenyl)methyl] nitrate
PubChem CID22161330
Molecular FormulaC7H6N2O5
Molecular Weight198.13 g/mol
Exact Mass198.03
IUPAC Name[nitro(phenyl)methyl] nitrate
SMILESO=[N+]([O-])OC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5/c10-8(11)7(14-9(12)13)6-4-2-1-3-5-6/h1-5,7H
InChIKeyHVNULTFSMAPOBH-UHFFFAOYSA-N
XLogP1.17
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [nitro(phenyl)methyl] nitrate?
The IUPAC name of [nitro(phenyl)methyl] nitrate (CID 22161330) is [nitro(phenyl)methyl] nitrate.
What is the SMILES notation for [nitro(phenyl)methyl] nitrate?
The canonical SMILES for [nitro(phenyl)methyl] nitrate is O=[N+]([O-])OC(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [nitro(phenyl)methyl] nitrate?
The InChIKey is HVNULTFSMAPOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5/c10-8(11)7(14-9(12)13)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of [nitro(phenyl)methyl] nitrate?
[nitro(phenyl)methyl] nitrate has a molecular weight of 198.13 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro(phenyl)methyl] nitrate is sourced from PubChem (CID 22161330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).