6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione

C18H10N2O4 — CID 748176

IUPAC6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1
InChIInChI=1S/C18H10N2O4/c21-17-13-8-4-7-12-15(20(23)24)10-9-14(16(12)13)18(22)19(17)11-5-2-1-3-6-11/h1-10H
InChIKeyUKTYWLRUFLFRCF-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.55
Rot. Bonds2

About 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione

6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione (PubChem CID 748176) has the molecular formula C18H10N2O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
PubChem CID748176
Molecular FormulaC18H10N2O4
Molecular Weight318.29 g/mol
Exact Mass318.06
IUPAC Name6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1
InChIInChI=1S/C18H10N2O4/c21-17-13-8-4-7-12-15(20(23)24)10-9-14(16(12)13)18(22)19(17)11-5-2-1-3-6-11/h1-10H
InChIKeyUKTYWLRUFLFRCF-UHFFFAOYSA-N
XLogP3.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione (CID 748176) is 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1.
What is the InChIKey of 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is UKTYWLRUFLFRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4/c21-17-13-8-4-7-12-15(20(23)24)10-9-14(16(12)13)18(22)19(17)11-5-2-1-3-6-11/h1-10H.
What are the key properties of 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 318.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 748176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).