1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione

C16H12ClNO2 — CID 70527047

IUPAC1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione
SMILESCc1ccc2c(c1)C(=O)c1c(Cl)cc(C)c(N)c1C2=O
InChIInChI=1S/C16H12ClNO2/c1-7-3-4-9-10(5-7)16(20)12-11(17)6-8(2)14(18)13(12)15(9)19/h3-6H,18H2,1-2H3
InChIKeyYVZPXJOJLWXJIJ-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.31
Rot. Bonds

About 1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione

1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione (PubChem CID 70527047) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione
PubChem CID70527047
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione
SMILESCc1ccc2c(c1)C(=O)c1c(Cl)cc(C)c(N)c1C2=O
InChIInChI=1S/C16H12ClNO2/c1-7-3-4-9-10(5-7)16(20)12-11(17)6-8(2)14(18)13(12)15(9)19/h3-6H,18H2,1-2H3
InChIKeyYVZPXJOJLWXJIJ-UHFFFAOYSA-N
XLogP3.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.31
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-4-chloro-2,6-dimethylanthracene-9,10-dione?
The IUPAC name of 1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione (CID 70527047) is 1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione is Cc1ccc2c(c1)C(=O)c1c(Cl)cc(C)c(N)c1C2=O.
What is the InChIKey of 1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione?
The InChIKey is YVZPXJOJLWXJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-7-3-4-9-10(5-7)16(20)12-11(17)6-8(2)14(18)13(12)15(9)19/h3-6H,18H2,1-2H3.
What are the key properties of 1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione?
1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione has a molecular weight of 285.73 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-chloro-2,6-dimethylanthracene-9,10-dione is sourced from PubChem (CID 70527047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).