[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate

C10H9NO7 — CID 91015096

IUPAC[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
SMILESO=CCOC(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C10H9NO7/c12-4-5-16-10(13)18-9-3-1-2-8(6-9)7-17-11(14)15/h1-4,6H,5,7H2
InChIKeyAHOZYZSVUNUXPU-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.11
Rot. Bonds6

About [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate

[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate (PubChem CID 91015096) has the molecular formula C10H9NO7 and a molecular weight of 255.18 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
PubChem CID91015096
Molecular FormulaC10H9NO7
Molecular Weight255.18 g/mol
Exact Mass255.04
IUPAC Name[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
SMILESO=CCOC(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C10H9NO7/c12-4-5-16-10(13)18-9-3-1-2-8(6-9)7-17-11(14)15/h1-4,6H,5,7H2
InChIKeyAHOZYZSVUNUXPU-UHFFFAOYSA-N
XLogP1.11
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate (CID 91015096) is [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate is O=CCOC(=O)Oc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate?
The InChIKey is AHOZYZSVUNUXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7/c12-4-5-16-10(13)18-9-3-1-2-8(6-9)7-17-11(14)15/h1-4,6H,5,7H2.
What are the key properties of [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate?
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate has a molecular weight of 255.18 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate is sourced from PubChem (CID 91015096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).