2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile

C16H11N3O4 — CID 58070739

IUPAC2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile
SMILESN#CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O
InChIInChI=1S/C16H11N3O4/c17-5-6-19-8-2-4-10(21)14-12(8)16(23)13-9(20)3-1-7(18)11(13)15(14)22/h1-4,19-21H,6,18H2
InChIKeyCMNREOWUMPOEFP-UHFFFAOYSA-N
MW309.28 g/mol
LogP1.39
Rot. Bonds2

About 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile

2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile (PubChem CID 58070739) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile
PubChem CID58070739
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile
SMILESN#CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O
InChIInChI=1S/C16H11N3O4/c17-5-6-19-8-2-4-10(21)14-12(8)16(23)13-9(20)3-1-7(18)11(13)15(14)22/h1-4,19-21H,6,18H2
InChIKeyCMNREOWUMPOEFP-UHFFFAOYSA-N
XLogP1.39
TPSA136.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 51.39
H-Bond Donors ≤ 54
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': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile with MolForge

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Related Compounds

1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride
CID 68949562
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile
CID 12857296
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 58070737
1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
CID 59917634
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 122197323
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
CID 102267424
1,8-diamino-2,5-dihydroxyanthracene-9,10-dione
CID 146311239
1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 73296255

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile?
The IUPAC name of 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile (CID 58070739) is 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile.
What is the SMILES notation for 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile?
The canonical SMILES for 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile is N#CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O.
What is the InChIKey of 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile?
The InChIKey is CMNREOWUMPOEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c17-5-6-19-8-2-4-10(21)14-12(8)16(23)13-9(20)3-1-7(18)11(13)15(14)22/h1-4,19-21H,6,18H2.
What are the key properties of 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile?
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile has a molecular weight of 309.28 g/mol, XLogP of 1.39, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile is sourced from PubChem (CID 58070739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).