6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione

C18H10N4O4 — CID 4593547

IUPAC6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1N=Cc1cccnc1
InChIInChI=1S/C18H10N4O4/c23-17-13-5-1-4-12-15(22(25)26)7-6-14(16(12)13)18(24)21(17)20-10-11-3-2-8-19-9-11/h1-10H
InChIKeyNCEUFJHGRLHDEZ-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.77
Rot. Bonds3

About 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione

6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 4593547) has the molecular formula C18H10N4O4 and a molecular weight of 346.30 g/mol. Its IUPAC name is 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione
PubChem CID4593547
Molecular FormulaC18H10N4O4
Molecular Weight346.30 g/mol
Exact Mass346.07
IUPAC Name6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1N=Cc1cccnc1
InChIInChI=1S/C18H10N4O4/c23-17-13-5-1-4-12-15(22(25)26)7-6-14(16(12)13)18(24)21(17)20-10-11-3-2-8-19-9-11/h1-10H
InChIKeyNCEUFJHGRLHDEZ-UHFFFAOYSA-N
XLogP2.77
TPSA105.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.77
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 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione (CID 4593547) is 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1N=Cc1cccnc1.
What is the InChIKey of 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is NCEUFJHGRLHDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O4/c23-17-13-5-1-4-12-15(22(25)26)7-6-14(16(12)13)18(24)21(17)20-10-11-3-2-8-19-9-11/h1-10H.
What are the key properties of 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione?
6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 346.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4593547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).