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

C14H9ClN2O4 — CID 21414531

IUPAC1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione
SMILESNc1ccc(O)c2c1C(=O)c1c(N)c(Cl)cc(O)c1C2=O
InChIInChI=1S/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)13(20)8-5(16)1-2-6(18)9(8)14(10)21/h1-3,18-19H,16-17H2
InChIKeyQHLPKYMCXNBABO-UHFFFAOYSA-N
MW304.69 g/mol
LogP1.69
Rot. Bonds

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

1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione (PubChem CID 21414531) has the molecular formula C14H9ClN2O4 and a molecular weight of 304.69 g/mol. Its IUPAC name is 1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione
PubChem CID21414531
Molecular FormulaC14H9ClN2O4
Molecular Weight304.69 g/mol
Exact Mass304.03
IUPAC Name1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione
SMILESNc1ccc(O)c2c1C(=O)c1c(N)c(Cl)cc(O)c1C2=O
InChIInChI=1S/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)13(20)8-5(16)1-2-6(18)9(8)14(10)21/h1-3,18-19H,16-17H2
InChIKeyQHLPKYMCXNBABO-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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Frequently Asked Questions

What is the IUPAC name of 1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione (CID 21414531) is 1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione is Nc1ccc(O)c2c1C(=O)c1c(N)c(Cl)cc(O)c1C2=O.
What is the InChIKey of 1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione?
The InChIKey is QHLPKYMCXNBABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)13(20)8-5(16)1-2-6(18)9(8)14(10)21/h1-3,18-19H,16-17H2.
What are the key properties of 1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione?
1,8-diamino-2-chloro-4,5-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 1,8-diamino-2-chloro-4,5-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 21414531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).