5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione

C15H13N2O5- — CID 21140514

IUPAC5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(O)CN1C(=O)c2cccc3cc(N([O-])O)cc(c23)C1=O
InChIInChI=1S/C15H13N2O5/c1-8(18)7-16-14(19)11-4-2-3-9-5-10(17(21)22)6-12(13(9)11)15(16)20/h2-6,8,18,21H,7H2,1H3/q-1
InChIKeyYQMQIOBQFJFILO-UHFFFAOYSA-N
MW301.28 g/mol
LogP1.51
Rot. Bonds3

About 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione

5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 21140514) has the molecular formula C15H13N2O5- and a molecular weight of 301.28 g/mol. Its IUPAC name is 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
PubChem CID21140514
Molecular FormulaC15H13N2O5-
Molecular Weight301.28 g/mol
Exact Mass301.08
IUPAC Name5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(O)CN1C(=O)c2cccc3cc(N([O-])O)cc(c23)C1=O
InChIInChI=1S/C15H13N2O5/c1-8(18)7-16-14(19)11-4-2-3-9-5-10(17(21)22)6-12(13(9)11)15(16)20/h2-6,8,18,21H,7H2,1H3/q-1
InChIKeyYQMQIOBQFJFILO-UHFFFAOYSA-N
XLogP1.51
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione (CID 21140514) is 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione is CC(O)CN1C(=O)c2cccc3cc(N([O-])O)cc(c23)C1=O.
What is the InChIKey of 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is YQMQIOBQFJFILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N2O5/c1-8(18)7-16-14(19)11-4-2-3-9-5-10(17(21)22)6-12(13(9)11)15(16)20/h2-6,8,18,21H,7H2,1H3/q-1.
What are the key properties of 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione?
5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 301.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(oxido)amino]-2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 21140514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).