2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

C19H12N2O5 — CID 887814

IUPAC2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCOc1ccccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H12N2O5/c1-26-16-8-3-2-7-15(16)20-18(22)13-6-4-5-11-9-12(21(24)25)10-14(17(11)13)19(20)23/h2-10H,1H3
InChIKeyYPWWLUXKDKDCPF-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.56
Rot. Bonds3

About 2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 887814) has the molecular formula C19H12N2O5 and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID887814
Molecular FormulaC19H12N2O5
Molecular Weight348.31 g/mol
Exact Mass348.07
IUPAC Name2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCOc1ccccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H12N2O5/c1-26-16-8-3-2-7-15(16)20-18(22)13-6-4-5-11-9-12(21(24)25)10-14(17(11)13)19(20)23/h2-10H,1H3
InChIKeyYPWWLUXKDKDCPF-UHFFFAOYSA-N
XLogP3.56
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.56
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-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 887814) is 2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is COc1ccccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is YPWWLUXKDKDCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O5/c1-26-16-8-3-2-7-15(16)20-18(22)13-6-4-5-11-9-12(21(24)25)10-14(17(11)13)19(20)23/h2-10H,1H3.
What are the key properties of 2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 348.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 887814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).