1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione

C20H19BrN2O2 — CID 14273504

IUPAC1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione
SMILESNc1c(Br)cc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19BrN2O2/c21-14-10-15(23-11-6-2-1-3-7-11)16-17(18(14)22)20(25)13-9-5-4-8-12(13)19(16)24/h4-5,8-11,23H,1-3,6-7,22H2
InChIKeyRHFFZDFVWLCLKO-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.55
Rot. Bonds2

About 1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione

1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione (PubChem CID 14273504) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione
PubChem CID14273504
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione
SMILESNc1c(Br)cc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19BrN2O2/c21-14-10-15(23-11-6-2-1-3-7-11)16-17(18(14)22)20(25)13-9-5-4-8-12(13)19(16)24/h4-5,8-11,23H,1-3,6-7,22H2
InChIKeyRHFFZDFVWLCLKO-UHFFFAOYSA-N
XLogP4.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-amino-2-bromo-4-(cyclohexylamino)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-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione?
The IUPAC name of 1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione (CID 14273504) is 1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione is Nc1c(Br)cc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione?
The InChIKey is RHFFZDFVWLCLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c21-14-10-15(23-11-6-2-1-3-7-11)16-17(18(14)22)20(25)13-9-5-4-8-12(13)19(16)24/h4-5,8-11,23H,1-3,6-7,22H2.
What are the key properties of 1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione?
1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione has a molecular weight of 399.29 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-bromo-4-(cyclohexylamino)anthracene-9,10-dione is sourced from PubChem (CID 14273504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).