2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione

C17H12Cl3NO4 — CID 168639535

IUPAC2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CCl)c(Cl)c(Cl)c(O)c21
InChIInChI=1S/C17H12Cl3NO4/c18-5-7(22)6-21-14-10-11(17(25)13(20)12(14)19)16(24)9-4-2-1-3-8(9)15(10)23/h1-4,7,21-22,25H,5-6H2
InChIKeyAQVIMELFFWXBMT-UHFFFAOYSA-N
MW400.65 g/mol
LogP3.49
Rot. Bonds4

About 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione

2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione (PubChem CID 168639535) has the molecular formula C17H12Cl3NO4 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione
PubChem CID168639535
Molecular FormulaC17H12Cl3NO4
Molecular Weight400.65 g/mol
Exact Mass398.98
IUPAC Name2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(O)CCl)c(Cl)c(Cl)c(O)c21
InChIInChI=1S/C17H12Cl3NO4/c18-5-7(22)6-21-14-10-11(17(25)13(20)12(14)19)16(24)9-4-2-1-3-8(9)15(10)23/h1-4,7,21-22,25H,5-6H2
InChIKeyAQVIMELFFWXBMT-UHFFFAOYSA-N
XLogP3.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 53.49
H-Bond Donors ≤ 53
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione (CID 168639535) is 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCC(O)CCl)c(Cl)c(Cl)c(O)c21.
What is the InChIKey of 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione?
The InChIKey is AQVIMELFFWXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO4/c18-5-7(22)6-21-14-10-11(17(25)13(20)12(14)19)16(24)9-4-2-1-3-8(9)15(10)23/h1-4,7,21-22,25H,5-6H2.
What are the key properties of 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione?
2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione has a molecular weight of 400.65 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 168639535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).