1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione

C14H8ClNO5 — CID 19858486

IUPAC1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione
SMILESNc1c(Cl)c(O)c(O)c2c1C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C14H8ClNO5/c15-9-10(16)7-8(13(20)14(9)21)12(19)6-4(11(7)18)2-1-3-5(6)17/h1-3,17,20-21H,16H2
InChIKeyFKBCOTWKRLBOBM-UHFFFAOYSA-N
MW305.67 g/mol
LogP1.81
Rot. Bonds

About 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione

1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione (PubChem CID 19858486) has the molecular formula C14H8ClNO5 and a molecular weight of 305.67 g/mol. Its IUPAC name is 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione
PubChem CID19858486
Molecular FormulaC14H8ClNO5
Molecular Weight305.67 g/mol
Exact Mass305.01
IUPAC Name1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione
SMILESNc1c(Cl)c(O)c(O)c2c1C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C14H8ClNO5/c15-9-10(16)7-8(13(20)14(9)21)12(19)6-4(11(7)18)2-1-3-5(6)17/h1-3,17,20-21H,16H2
InChIKeyFKBCOTWKRLBOBM-UHFFFAOYSA-N
XLogP1.81
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.67
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione?
The IUPAC name of 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione (CID 19858486) is 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione?
The canonical SMILES for 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione is Nc1c(Cl)c(O)c(O)c2c1C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione?
The InChIKey is FKBCOTWKRLBOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO5/c15-9-10(16)7-8(13(20)14(9)21)12(19)6-4(11(7)18)2-1-3-5(6)17/h1-3,17,20-21H,16H2.
What are the key properties of 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione?
1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione has a molecular weight of 305.67 g/mol, XLogP of 1.81, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-chloro-3,4,5-trihydroxyanthracene-9,10-dione is sourced from PubChem (CID 19858486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).