1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione

C20H20ClNO4 — CID 10022257

IUPAC1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione
SMILESCCOC(CNc1cccc2c1C(=O)c1c(Cl)cccc1C2=O)OCC
InChIInChI=1S/C20H20ClNO4/c1-3-25-16(26-4-2)11-22-15-10-6-8-13-18(15)20(24)17-12(19(13)23)7-5-9-14(17)21/h5-10,16,22H,3-4,11H2,1-2H3
InChIKeyZYTZKLUFHPZAKE-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.93
Rot. Bonds7

About 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione

1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione (PubChem CID 10022257) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione
PubChem CID10022257
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione
SMILESCCOC(CNc1cccc2c1C(=O)c1c(Cl)cccc1C2=O)OCC
InChIInChI=1S/C20H20ClNO4/c1-3-25-16(26-4-2)11-22-15-10-6-8-13-18(15)20(24)17-12(19(13)23)7-5-9-14(17)21/h5-10,16,22H,3-4,11H2,1-2H3
InChIKeyZYTZKLUFHPZAKE-UHFFFAOYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione?
The IUPAC name of 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione (CID 10022257) is 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione?
The canonical SMILES for 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione is CCOC(CNc1cccc2c1C(=O)c1c(Cl)cccc1C2=O)OCC.
What is the InChIKey of 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione?
The InChIKey is ZYTZKLUFHPZAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-3-25-16(26-4-2)11-22-15-10-6-8-13-18(15)20(24)17-12(19(13)23)7-5-9-14(17)21/h5-10,16,22H,3-4,11H2,1-2H3.
What are the key properties of 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione?
1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione has a molecular weight of 373.84 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione is sourced from PubChem (CID 10022257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).