6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione

C17H16N2O3 — CID 12049294

IUPAC6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
SMILESC=CCN1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O
InChIInChI=1S/C17H16N2O3/c1-2-9-19-16(21)12-5-3-4-11-14(18-8-10-20)7-6-13(15(11)12)17(19)22/h2-7,18,20H,1,8-10H2
InChIKeyJCXWUJJVFGZZOV-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.03
Rot. Bonds5

About 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione

6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione (PubChem CID 12049294) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
PubChem CID12049294
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
SMILESC=CCN1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O
InChIInChI=1S/C17H16N2O3/c1-2-9-19-16(21)12-5-3-4-11-14(18-8-10-20)7-6-13(15(11)12)17(19)22/h2-7,18,20H,1,8-10H2
InChIKeyJCXWUJJVFGZZOV-UHFFFAOYSA-N
XLogP2.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione (CID 12049294) is 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione is C=CCN1C(=O)c2cccc3c(NCCO)ccc(c23)C1=O.
What is the InChIKey of 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is JCXWUJJVFGZZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-9-19-16(21)12-5-3-4-11-14(18-8-10-20)7-6-13(15(11)12)17(19)22/h2-7,18,20H,1,8-10H2.
What are the key properties of 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione?
6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 296.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 12049294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).