2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione

C25H17N3O5 — CID 23735286

IUPAC2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCCOc1ccc2ccccc2c1C=NN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C25H17N3O5/c1-2-33-22-11-10-15-6-3-4-8-18(15)21(22)14-26-27-24(29)19-9-5-7-16-12-17(28(31)32)13-20(23(16)19)25(27)30/h3-14H,2H2,1H3
InChIKeyHLPAMPVILSRXSX-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.93
Rot. Bonds5

About 2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione

2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 23735286) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID23735286
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCCOc1ccc2ccccc2c1C=NN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C25H17N3O5/c1-2-33-22-11-10-15-6-3-4-8-18(15)21(22)14-26-27-24(29)19-9-5-7-16-12-17(28(31)32)13-20(23(16)19)25(27)30/h3-14H,2H2,1H3
InChIKeyHLPAMPVILSRXSX-UHFFFAOYSA-N
XLogP4.93
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 23735286) is 2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione is CCOc1ccc2ccccc2c1C=NN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is HLPAMPVILSRXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O5/c1-2-33-22-11-10-15-6-3-4-8-18(15)21(22)14-26-27-24(29)19-9-5-7-16-12-17(28(31)32)13-20(23(16)19)25(27)30/h3-14H,2H2,1H3.
What are the key properties of 2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione?
2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 439.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 23735286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).