4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C22H17N3O6 — CID 163153093

IUPAC4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESNc1c(C=Cc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17N3O6/c23-20-13(6-5-12-7-9-14(24(28)29)11-18(12)25(30)31)8-10-17-19(20)22(27)16-4-2-1-3-15(16)21(17)26/h1-11,24-25,28,30H,23H2
InChIKeyOCBUJNRUHWLWDX-UHFFFAOYSA-N
MW419.39 g/mol
LogP1.02
Rot. Bonds4

About 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 163153093) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

Compound Name4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
PubChem CID163153093
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESNc1c(C=Cc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17N3O6/c23-20-13(6-5-12-7-9-14(24(28)29)11-18(12)25(30)31)8-10-17-19(20)22(27)16-4-2-1-3-15(16)21(17)26/h1-11,24-25,28,30H,23H2
InChIKeyOCBUJNRUHWLWDX-UHFFFAOYSA-N
XLogP1.02
TPSA155.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[(Z)-3-hydroxy-3-phenylprop-1-enyl]anthracene-9,10-dione
CID 23243828
1-amino-2-(phenyliminomethyl)anthracene-9,10-dione
CID 2847378
1-amino-2-sulfanylanthracene-9,10-dione
CID 2749871
1-amino-2-(benzenesulfonyl)anthracene-9,10-dione
CID 13331518
1-amino-2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]anthracene-9,10-dione
CID 4540474
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
1-amino-4-bromo-9,10-dioxoanthracene-2-carbaldehyde
CID 627335
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518
1-amino-2-(triazin-4-yl)anthracene-9,10-dione
CID 70578280
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
CID 158452185
CID 158452185

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The IUPAC name of 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 163153093) is 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.
What is the SMILES notation for 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The canonical SMILES for 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is Nc1c(C=Cc2ccc([NH+]([O-])O)cc2[NH+]([O-])O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The InChIKey is OCBUJNRUHWLWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c23-20-13(6-5-12-7-9-14(24(28)29)11-18(12)25(30)31)8-10-17-19(20)22(27)16-4-2-1-3-15(16)21(17)26/h1-11,24-25,28,30H,23H2.
What are the key properties of 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 419.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-amino-9,10-dioxoanthracen-2-yl)ethenyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 163153093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).