2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione

C18H11N3O4 — CID 2396436

IUPAC2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESNc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C18H11N3O4/c19-10-4-6-11(7-5-10)20-17(22)13-3-1-2-12-15(21(24)25)9-8-14(16(12)13)18(20)23/h1-9H,19H2
InChIKeyCDTNMMUXRATBRS-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.13
Rot. Bonds2

About 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione

2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 2396436) has the molecular formula C18H11N3O4 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID2396436
Molecular FormulaC18H11N3O4
Molecular Weight333.30 g/mol
Exact Mass333.07
IUPAC Name2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESNc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C18H11N3O4/c19-10-4-6-11(7-5-10)20-17(22)13-3-1-2-12-15(21(24)25)9-8-14(16(12)13)18(20)23/h1-9H,19H2
InChIKeyCDTNMMUXRATBRS-UHFFFAOYSA-N
XLogP3.13
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 2396436) is 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is Nc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is CDTNMMUXRATBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4/c19-10-4-6-11(7-5-10)20-17(22)13-3-1-2-12-15(21(24)25)9-8-14(16(12)13)18(20)23/h1-9H,19H2.
What are the key properties of 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 333.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2396436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).