2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

C19H12N2O5 — CID 825591

IUPAC2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1cc(O)ccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H12N2O5/c1-10-7-13(22)5-6-16(10)20-18(23)14-4-2-3-11-8-12(21(25)26)9-15(17(11)14)19(20)24/h2-9,22H,1H3
InChIKeyLJROVOVBQWMCIZ-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.56
Rot. Bonds2

About 2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 825591) has the molecular formula C19H12N2O5 and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID825591
Molecular FormulaC19H12N2O5
Molecular Weight348.31 g/mol
Exact Mass348.07
IUPAC Name2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1cc(O)ccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H12N2O5/c1-10-7-13(22)5-6-16(10)20-18(23)14-4-2-3-11-8-12(21(25)26)9-15(17(11)14)19(20)24/h2-9,22H,1H3
InChIKeyLJROVOVBQWMCIZ-UHFFFAOYSA-N
XLogP3.56
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 825591) is 2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is Cc1cc(O)ccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is LJROVOVBQWMCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O5/c1-10-7-13(22)5-6-16(10)20-18(23)14-4-2-3-11-8-12(21(25)26)9-15(17(11)14)19(20)24/h2-9,22H,1H3.
What are the key properties of 2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 348.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-methylphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 825591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).