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

C19H11N3O6 — CID 4676222

IUPAC2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1N=Cc1ccc(O)cc1O
InChIInChI=1S/C19H11N3O6/c23-11-5-4-10(16(24)8-11)9-20-21-18(25)13-3-1-2-12-15(22(27)28)7-6-14(17(12)13)19(21)26/h1-9,23-24H
InChIKeyRTFCBWWPLNMOHZ-UHFFFAOYSA-N
MW377.31 g/mol
LogP2.79
Rot. Bonds3

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

2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 4676222) has the molecular formula C19H11N3O6 and a molecular weight of 377.31 g/mol. Its IUPAC name is 2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID4676222
Molecular FormulaC19H11N3O6
Molecular Weight377.31 g/mol
Exact Mass377.06
IUPAC Name2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1N=Cc1ccc(O)cc1O
InChIInChI=1S/C19H11N3O6/c23-11-5-4-10(16(24)8-11)9-20-21-18(25)13-3-1-2-12-15(22(27)28)7-6-14(17(12)13)19(21)26/h1-9,23-24H
InChIKeyRTFCBWWPLNMOHZ-UHFFFAOYSA-N
XLogP2.79
TPSA133.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 6144923
6-nitro-2-(pyridin-3-ylmethylideneamino)benzo[de]isoquinoline-1,3-dione
CID 4593547
2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 91941885
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 3905824
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 9392750
2-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]isoindole-1,3-dione
CID 135757360
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
2-[2-methoxy-4-[(E)-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 6907248
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-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 4676222) is 2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1N=Cc1ccc(O)cc1O.
What is the InChIKey of 2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is RTFCBWWPLNMOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O6/c23-11-5-4-10(16(24)8-11)9-20-21-18(25)13-3-1-2-12-15(22(27)28)7-6-14(17(12)13)19(21)26/h1-9,23-24H.
What are the key properties of 2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 377.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dihydroxyphenyl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4676222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).