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

C17H14ClNO2 — CID 21419216

IUPAC6-chloro-1-(propylamino)anthracene-9,10-dione
SMILESCCCNc1cccc2c1C(=O)c1ccc(Cl)cc1C2=O
InChIInChI=1S/C17H14ClNO2/c1-2-8-19-14-5-3-4-12-15(14)17(21)11-7-6-10(18)9-13(11)16(12)20/h3-7,9,19H,2,8H2,1H3
InChIKeyCUVBVMIRTAUGPB-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.94
Rot. Bonds3

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

6-chloro-1-(propylamino)anthracene-9,10-dione (PubChem CID 21419216) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 6-chloro-1-(propylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name6-chloro-1-(propylamino)anthracene-9,10-dione
PubChem CID21419216
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name6-chloro-1-(propylamino)anthracene-9,10-dione
SMILESCCCNc1cccc2c1C(=O)c1ccc(Cl)cc1C2=O
InChIInChI=1S/C17H14ClNO2/c1-2-8-19-14-5-3-4-12-15(14)17(21)11-7-6-10(18)9-13(11)16(12)20/h3-7,9,19H,2,8H2,1H3
InChIKeyCUVBVMIRTAUGPB-UHFFFAOYSA-N
XLogP3.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.94
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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Related Compounds

7-chloro-1-(methylamino)anthracene-9,10-dione
CID 71399366
1-chloro-5-(pentylamino)anthracene-9,10-dione
CID 70610528
6-chloro-1-(cyclohexylamino)anthracene-9,10-dione
CID 71399363
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
1-[3-(dimethylamino)propylamino]-6-methylanthracene-9,10-dione
CID 175308247
2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium
CID 67449890
3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione
CID 174912168
2-fluoro-1-(propylamino)fluoren-9-one
CID 70613596
1-(ethylamino)-5-(2-methoxyethylamino)anthracene-9,10-dione
CID 140546336
1-(3-aminopropylamino)anthracene-9,10-dione;dichloroplatinum(2+);ethylazanium
CID 44826255

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(propylamino)anthracene-9,10-dione?
The IUPAC name of 6-chloro-1-(propylamino)anthracene-9,10-dione (CID 21419216) is 6-chloro-1-(propylamino)anthracene-9,10-dione.
What is the SMILES notation for 6-chloro-1-(propylamino)anthracene-9,10-dione?
The canonical SMILES for 6-chloro-1-(propylamino)anthracene-9,10-dione is CCCNc1cccc2c1C(=O)c1ccc(Cl)cc1C2=O.
What is the InChIKey of 6-chloro-1-(propylamino)anthracene-9,10-dione?
The InChIKey is CUVBVMIRTAUGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-2-8-19-14-5-3-4-12-15(14)17(21)11-7-6-10(18)9-13(11)16(12)20/h3-7,9,19H,2,8H2,1H3.
What are the key properties of 6-chloro-1-(propylamino)anthracene-9,10-dione?
6-chloro-1-(propylamino)anthracene-9,10-dione has a molecular weight of 299.76 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(propylamino)anthracene-9,10-dione is sourced from PubChem (CID 21419216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).