2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione

C18H13Cl2NO3 — CID 168514644

IUPAC2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(O)c(Cl)c(Cl)c2N1CCCC1
InChIInChI=1S/C18H13Cl2NO3/c19-13-14(20)18(24)12-11(15(13)21-7-3-4-8-21)16(22)9-5-1-2-6-10(9)17(12)23/h1-2,5-6,24H,3-4,7-8H2
InChIKeyRTXAVNBQVKIQHW-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.07
Rot. Bonds1

About 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione

2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione (PubChem CID 168514644) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione.

Molecular Properties

Compound Name2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione
PubChem CID168514644
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(O)c(Cl)c(Cl)c2N1CCCC1
InChIInChI=1S/C18H13Cl2NO3/c19-13-14(20)18(24)12-11(15(13)21-7-3-4-8-21)16(22)9-5-1-2-6-10(9)17(12)23/h1-2,5-6,24H,3-4,7-8H2
InChIKeyRTXAVNBQVKIQHW-UHFFFAOYSA-N
XLogP4.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione
CID 3754731
1-amino-2,3-dichloro-4-hydroxyanthracene-9,10-dione
CID 7731174
2-methyl-1-pyrrolidin-1-ylanthracene-9,10-dione
CID 168515641
8,9-dichloro-6,11-dihydroxytetracene-5,12-dione
CID 19090660
2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione
CID 168639535
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol
CID 168515327
1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate
CID 6956968
2-(4-chloroanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 2847809
N-(2-hydroxyethyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25035415
6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione
CID 70940434
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione?
The IUPAC name of 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione (CID 168514644) is 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione.
What is the SMILES notation for 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione?
The canonical SMILES for 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1c(O)c(Cl)c(Cl)c2N1CCCC1.
What is the InChIKey of 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione?
The InChIKey is RTXAVNBQVKIQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c19-13-14(20)18(24)12-11(15(13)21-7-3-4-8-21)16(22)9-5-1-2-6-10(9)17(12)23/h1-2,5-6,24H,3-4,7-8H2.
What are the key properties of 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione?
2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione has a molecular weight of 362.21 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-1-hydroxy-4-pyrrolidin-1-ylanthracene-9,10-dione is sourced from PubChem (CID 168514644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).