4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione

C14H9ClN2O4 — CID 25529

IUPAC4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione
SMILESNc1ccc(O)c2c1C(=O)c1c(O)c(Cl)cc(N)c1C2=O
InChIInChI=1S/C14H9ClN2O4/c15-4-3-6(17)9-11(12(4)19)14(21)8-5(16)1-2-7(18)10(8)13(9)20/h1-3,18-19H,16-17H2
InChIKeyCBVYVWGKYWSTHC-UHFFFAOYSA-N
MW304.69 g/mol
LogP1.69
Rot. Bonds

About 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione

4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione (PubChem CID 25529) has the molecular formula C14H9ClN2O4 and a molecular weight of 304.69 g/mol. Its IUPAC name is 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione
PubChem CID25529
Molecular FormulaC14H9ClN2O4
Molecular Weight304.69 g/mol
Exact Mass304.03
IUPAC Name4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione
SMILESNc1ccc(O)c2c1C(=O)c1c(O)c(Cl)cc(N)c1C2=O
InChIInChI=1S/C14H9ClN2O4/c15-4-3-6(17)9-11(12(4)19)14(21)8-5(16)1-2-7(18)10(8)13(9)20/h1-3,18-19H,16-17H2
InChIKeyCBVYVWGKYWSTHC-UHFFFAOYSA-N
XLogP1.69
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-Amino-4-hydroxyanthraquinone
CID 8323
1,8-Diamino-4,5-dihydroxyanthraquinone
CID 31419
1,5-Diamino-4,8-dihydroxyanthraquinone
CID 67351
9,10-Anthracenedione, 1,5-diaminochloro-4,8-dihydroxy-
CID 25528
9,10-Anthracenedione, 1-amino-2-chloro-4-hydroxy-
CID 75590
4,5-Diamino-1-hydroxyanthracene-9,10-dione
CID 18510005
3-chloro-N-(5-((4-chlorobenzoyl)amino)-9,10-dihydro-4,8-dihydroxy-9,10-dioxo-1-anthryl)benzamide
CID 3019232
1-Amino-5-chloro-4-hydroxyanthraquinone
CID 8322
1-Amino-4,5,8-trihydroxyanthraquinone
CID 80769
1,4,5-Triamino-2,3-dichloro-8-hydroxyanthraquinone
CID 88212
4,8-Diamino-6-chloro-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonyl fluoride
CID 19083408
1-Hydroxy-4,8-diaminoanthraquinone
CID 19851211

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione?
The IUPAC name of 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione (CID 25529) is 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione is Nc1ccc(O)c2c1C(=O)c1c(O)c(Cl)cc(N)c1C2=O.
What is the InChIKey of 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione?
The InChIKey is CBVYVWGKYWSTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4/c15-4-3-6(17)9-11(12(4)19)14(21)8-5(16)1-2-7(18)10(8)13(9)20/h1-3,18-19H,16-17H2.
What are the key properties of 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione?
4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione has a molecular weight of 304.69 g/mol, XLogP of 1.69, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2-chloro-1,5-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 25529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).