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

C18H17N3O4 — CID 91941885

IUPAC2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCCC(C=NN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)CC
InChIInChI=1S/C18H17N3O4/c1-3-11(4-2)10-19-20-17(22)13-7-5-6-12-15(21(24)25)9-8-14(16(12)13)18(20)23/h5-11H,3-4H2,1-2H3
InChIKeyRRFIMFUQNQVUIB-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.77
Rot. Bonds5

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

2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 91941885) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID91941885
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCCC(C=NN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)CC
InChIInChI=1S/C18H17N3O4/c1-3-11(4-2)10-19-20-17(22)13-7-5-6-12-15(21(24)25)9-8-14(16(12)13)18(20)23/h5-11H,3-4H2,1-2H3
InChIKeyRRFIMFUQNQVUIB-UHFFFAOYSA-N
XLogP3.77
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 6144923
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione
CID 4593547
2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 3905824
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 4676222
2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 9392750
3-nitrobenzo[b]phenalen-7-one
CID 2825690
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 91941885) is 2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione is CCC(C=NN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)CC.
What is the InChIKey of 2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is RRFIMFUQNQVUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-11(4-2)10-19-20-17(22)13-7-5-6-12-15(21(24)25)9-8-14(16(12)13)18(20)23/h5-11H,3-4H2,1-2H3.
What are the key properties of 2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 339.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91941885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).