phenylmethoxymethyl nitrate

C8H9NO4 — CID 152715822

IUPACphenylmethoxymethyl nitrate
SMILESO=[N+]([O-])OCOCc1ccccc1
InChIInChI=1S/C8H9NO4/c10-9(11)13-7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZUOQTHSOMSZLRU-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.37
Rot. Bonds5

About phenylmethoxymethyl nitrate

phenylmethoxymethyl nitrate (PubChem CID 152715822) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is phenylmethoxymethyl nitrate.

Molecular Properties

Compound Namephenylmethoxymethyl nitrate
PubChem CID152715822
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Namephenylmethoxymethyl nitrate
SMILESO=[N+]([O-])OCOCc1ccccc1
InChIInChI=1S/C8H9NO4/c10-9(11)13-7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZUOQTHSOMSZLRU-UHFFFAOYSA-N
XLogP1.37
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenylmethoxymethyl nitrate?
The IUPAC name of phenylmethoxymethyl nitrate (CID 152715822) is phenylmethoxymethyl nitrate.
What is the SMILES notation for phenylmethoxymethyl nitrate?
The canonical SMILES for phenylmethoxymethyl nitrate is O=[N+]([O-])OCOCc1ccccc1.
What is the InChIKey of phenylmethoxymethyl nitrate?
The InChIKey is ZUOQTHSOMSZLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c10-9(11)13-7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of phenylmethoxymethyl nitrate?
phenylmethoxymethyl nitrate has a molecular weight of 183.16 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxymethyl nitrate is sourced from PubChem (CID 152715822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).