1-chloro-4-(dimethylamino)anthracene-9,10-dione

C16H12ClNO2 — CID 14225856

IUPAC1-chloro-4-(dimethylamino)anthracene-9,10-dione
SMILESCN(C)c1ccc(Cl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12ClNO2/c1-18(2)12-8-7-11(17)13-14(12)16(20)10-6-4-3-5-9(10)15(13)19/h3-8H,1-2H3
InChIKeyYBSMVOAWLBGLOJ-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.18
Rot. Bonds1

About 1-chloro-4-(dimethylamino)anthracene-9,10-dione

1-chloro-4-(dimethylamino)anthracene-9,10-dione (PubChem CID 14225856) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-chloro-4-(dimethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-chloro-4-(dimethylamino)anthracene-9,10-dione
PubChem CID14225856
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name1-chloro-4-(dimethylamino)anthracene-9,10-dione
SMILESCN(C)c1ccc(Cl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12ClNO2/c1-18(2)12-8-7-11(17)13-14(12)16(20)10-6-4-3-5-9(10)15(13)19/h3-8H,1-2H3
InChIKeyYBSMVOAWLBGLOJ-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 1-chloro-4-(dimethylamino)anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(dimethylamino)anthracene-9,10-dione?
The IUPAC name of 1-chloro-4-(dimethylamino)anthracene-9,10-dione (CID 14225856) is 1-chloro-4-(dimethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-chloro-4-(dimethylamino)anthracene-9,10-dione?
The canonical SMILES for 1-chloro-4-(dimethylamino)anthracene-9,10-dione is CN(C)c1ccc(Cl)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-chloro-4-(dimethylamino)anthracene-9,10-dione?
The InChIKey is YBSMVOAWLBGLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-18(2)12-8-7-11(17)13-14(12)16(20)10-6-4-3-5-9(10)15(13)19/h3-8H,1-2H3.
What are the key properties of 1-chloro-4-(dimethylamino)anthracene-9,10-dione?
1-chloro-4-(dimethylamino)anthracene-9,10-dione has a molecular weight of 285.73 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(dimethylamino)anthracene-9,10-dione is sourced from PubChem (CID 14225856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).