2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

C22H11N3O6 — CID 3100487

IUPAC2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C22H11N3O6/c26-21-17-10-14(24(28)29)8-13-9-15(25(30)31)11-18(20(13)17)22(27)23(21)19-7-3-5-12-4-1-2-6-16(12)19/h1-11H
InChIKeyQPFMMPZQICEPSS-UHFFFAOYSA-N
MW413.35 g/mol
LogP4.61
Rot. Bonds3

About 2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 3100487) has the molecular formula C22H11N3O6 and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
PubChem CID3100487
Molecular FormulaC22H11N3O6
Molecular Weight413.35 g/mol
Exact Mass413.06
IUPAC Name2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C22H11N3O6/c26-21-17-10-14(24(28)29)8-13-9-15(25(30)31)11-18(20(13)17)22(27)23(21)19-7-3-5-12-4-1-2-6-16(12)19/h1-11H
InChIKeyQPFMMPZQICEPSS-UHFFFAOYSA-N
XLogP4.61
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (CID 3100487) is 2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is QPFMMPZQICEPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N3O6/c26-21-17-10-14(24(28)29)8-13-9-15(25(30)31)11-18(20(13)17)22(27)23(21)19-7-3-5-12-4-1-2-6-16(12)19/h1-11H.
What are the key properties of 2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 413.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3100487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).