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

C15H10N2O5 — CID 42634898

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate
SMILESO=C1c2ccccc2C(=O)N1c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C15H10N2O5/c18-14-12-3-1-2-4-13(12)15(19)16(14)11-7-5-10(6-8-11)9-22-17(20)21/h1-8H,9H2
InChIKeyUCGBYDOUJFRVEN-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.20
Rot. Bonds4

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

[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate (PubChem CID 42634898) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate
PubChem CID42634898
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate
SMILESO=C1c2ccccc2C(=O)N1c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C15H10N2O5/c18-14-12-3-1-2-4-13(12)15(19)16(14)11-7-5-10(6-8-11)9-22-17(20)21/h1-8H,9H2
InChIKeyUCGBYDOUJFRVEN-UHFFFAOYSA-N
XLogP2.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.20
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate (CID 42634898) is [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate is O=C1c2ccccc2C(=O)N1c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate?
The InChIKey is UCGBYDOUJFRVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c18-14-12-3-1-2-4-13(12)15(19)16(14)11-7-5-10(6-8-11)9-22-17(20)21/h1-8H,9H2.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate?
[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate has a molecular weight of 298.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate is sourced from PubChem (CID 42634898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).