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

C16H12N2O5 — CID 42623061

IUPAC2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate
SMILESO=C1c2ccccc2C(=O)N1c1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O5/c19-15-13-3-1-2-4-14(13)16(20)17(15)12-7-5-11(6-8-12)9-10-23-18(21)22/h1-8H,9-10H2
InChIKeyVJGIERIGJQLTLN-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.24
Rot. Bonds5

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

2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate (PubChem CID 42623061) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate
PubChem CID42623061
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate
SMILESO=C1c2ccccc2C(=O)N1c1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O5/c19-15-13-3-1-2-4-14(13)16(20)17(15)12-7-5-11(6-8-12)9-10-23-18(21)22/h1-8H,9-10H2
InChIKeyVJGIERIGJQLTLN-UHFFFAOYSA-N
XLogP2.24
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.24
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 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate (CID 42623061) is 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate is O=C1c2ccccc2C(=O)N1c1ccc(CCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate?
The InChIKey is VJGIERIGJQLTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-15-13-3-1-2-4-14(13)16(20)17(15)12-7-5-11(6-8-12)9-10-23-18(21)22/h1-8H,9-10H2.
What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate?
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate has a molecular weight of 312.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl nitrate is sourced from PubChem (CID 42623061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).