6-chloro-1-(cyclohexylamino)anthracene-9,10-dione

C20H18ClNO2 — CID 71399363

IUPAC6-chloro-1-(cyclohexylamino)anthracene-9,10-dione
SMILESO=C1c2cc(Cl)ccc2C(=O)c2c(NC3CCCCC3)cccc21
InChIInChI=1S/C20H18ClNO2/c21-12-9-10-14-16(11-12)19(23)15-7-4-8-17(18(15)20(14)24)22-13-5-2-1-3-6-13/h4,7-11,13,22H,1-3,5-6H2
InChIKeyPYZARVMRXCTBDZ-UHFFFAOYSA-N
MW339.82 g/mol
LogP4.86
Rot. Bonds2

About 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione

6-chloro-1-(cyclohexylamino)anthracene-9,10-dione (PubChem CID 71399363) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name6-chloro-1-(cyclohexylamino)anthracene-9,10-dione
PubChem CID71399363
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name6-chloro-1-(cyclohexylamino)anthracene-9,10-dione
SMILESO=C1c2cc(Cl)ccc2C(=O)c2c(NC3CCCCC3)cccc21
InChIInChI=1S/C20H18ClNO2/c21-12-9-10-14-16(11-12)19(23)15-7-4-8-17(18(15)20(14)24)22-13-5-2-1-3-6-13/h4,7-11,13,22H,1-3,5-6H2
InChIKeyPYZARVMRXCTBDZ-UHFFFAOYSA-N
XLogP4.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione?
The IUPAC name of 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione (CID 71399363) is 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione.
What is the SMILES notation for 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione?
The canonical SMILES for 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione is O=C1c2cc(Cl)ccc2C(=O)c2c(NC3CCCCC3)cccc21.
What is the InChIKey of 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione?
The InChIKey is PYZARVMRXCTBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c21-12-9-10-14-16(11-12)19(23)15-7-4-8-17(18(15)20(14)24)22-13-5-2-1-3-6-13/h4,7-11,13,22H,1-3,5-6H2.
What are the key properties of 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione?
6-chloro-1-(cyclohexylamino)anthracene-9,10-dione has a molecular weight of 339.82 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(cyclohexylamino)anthracene-9,10-dione is sourced from PubChem (CID 71399363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).