2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione

C20H11N3O6 — CID 5162308

IUPAC2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H11N3O6/c24-19-14-3-1-2-12-7-13(23(26)27)8-15(18(12)14)20(25)22(19)21-9-11-4-5-16-17(6-11)29-10-28-16/h1-9H,10H2
InChIKeyDKYXSDQGIHICII-UHFFFAOYSA-N
MW389.32 g/mol
LogP3.11
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione

2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 5162308) has the molecular formula C20H11N3O6 and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID5162308
Molecular FormulaC20H11N3O6
Molecular Weight389.32 g/mol
Exact Mass389.06
IUPAC Name2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H11N3O6/c24-19-14-3-1-2-12-7-13(23(26)27)8-15(18(12)14)20(25)22(19)21-9-11-4-5-16-17(6-11)29-10-28-16/h1-9H,10H2
InChIKeyDKYXSDQGIHICII-UHFFFAOYSA-N
XLogP3.11
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
CID 3877629
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 23735286
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
2-[(4-chlorophenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 689663
5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 762418
2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 12680935
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 23327370
2-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9359739
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 5162308) is 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is DKYXSDQGIHICII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O6/c24-19-14-3-1-2-12-7-13(23(26)27)8-15(18(12)14)20(25)22(19)21-9-11-4-5-16-17(6-11)29-10-28-16/h1-9H,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 389.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 5162308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).