1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione

C14H5Cl4NO2 — CID 20572465

IUPAC1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione
SMILESNc1c(Cl)cc(Cl)c2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O
InChIInChI=1S/C14H5Cl4NO2/c15-4-1-2-5(16)9-8(4)13(20)10-6(17)3-7(18)12(19)11(10)14(9)21/h1-3H,19H2
InChIKeyXPQXRZVSMPVFQQ-UHFFFAOYSA-N
MW361.01 g/mol
LogP4.66
Rot. Bonds

About 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione

1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione (PubChem CID 20572465) has the molecular formula C14H5Cl4NO2 and a molecular weight of 361.01 g/mol. Its IUPAC name is 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione
PubChem CID20572465
Molecular FormulaC14H5Cl4NO2
Molecular Weight361.01 g/mol
Exact Mass358.91
IUPAC Name1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione
SMILESNc1c(Cl)cc(Cl)c2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O
InChIInChI=1S/C14H5Cl4NO2/c15-4-1-2-5(16)9-8(4)13(20)10-6(17)3-7(18)12(19)11(10)14(9)21/h1-3H,19H2
InChIKeyXPQXRZVSMPVFQQ-UHFFFAOYSA-N
XLogP4.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione?
The IUPAC name of 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione (CID 20572465) is 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione.
What is the SMILES notation for 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione?
The canonical SMILES for 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione is Nc1c(Cl)cc(Cl)c2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O.
What is the InChIKey of 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione?
The InChIKey is XPQXRZVSMPVFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl4NO2/c15-4-1-2-5(16)9-8(4)13(20)10-6(17)3-7(18)12(19)11(10)14(9)21/h1-3H,19H2.
What are the key properties of 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione?
1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione has a molecular weight of 361.01 g/mol, XLogP of 4.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,4,5,8-tetrachloroanthracene-9,10-dione is sourced from PubChem (CID 20572465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).