[4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate

C10H11NO5 — CID 10977136

IUPAC[4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate
SMILESO=[N+]([O-])OCc1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H11NO5/c12-11(13)16-7-8-1-3-9(4-2-8)10-14-5-6-15-10/h1-4,10H,5-7H2
InChIKeyJKXYMFPLYHGOAS-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.44
Rot. Bonds4

About [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate

[4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate (PubChem CID 10977136) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate
PubChem CID10977136
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name[4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate
SMILESO=[N+]([O-])OCc1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H11NO5/c12-11(13)16-7-8-1-3-9(4-2-8)10-14-5-6-15-10/h1-4,10H,5-7H2
InChIKeyJKXYMFPLYHGOAS-UHFFFAOYSA-N
XLogP1.44
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate?
The IUPAC name of [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate (CID 10977136) is [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate.
What is the SMILES notation for [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate?
The canonical SMILES for [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate is O=[N+]([O-])OCc1ccc(C2OCCO2)cc1.
What is the InChIKey of [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate?
The InChIKey is JKXYMFPLYHGOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c12-11(13)16-7-8-1-3-9(4-2-8)10-14-5-6-15-10/h1-4,10H,5-7H2.
What are the key properties of [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate?
[4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate has a molecular weight of 225.20 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxolan-2-yl)phenyl]methyl nitrate is sourced from PubChem (CID 10977136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).