1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione

C18H15BrN2O2 — CID 2916773

IUPAC1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione
SMILESNc1c(Br)cc(N2CCCC2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15BrN2O2/c19-12-9-13(21-7-3-4-8-21)14-15(16(12)20)18(23)11-6-2-1-5-10(11)17(14)22/h1-2,5-6,9H,3-4,7-8,20H2
InChIKeyCLWUCSRCCLSXGD-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.41
Rot. Bonds1

About 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione

1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione (PubChem CID 2916773) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione
PubChem CID2916773
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione
SMILESNc1c(Br)cc(N2CCCC2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H15BrN2O2/c19-12-9-13(21-7-3-4-8-21)14-15(16(12)20)18(23)11-6-2-1-5-10(11)17(14)22/h1-2,5-6,9H,3-4,7-8,20H2
InChIKeyCLWUCSRCCLSXGD-UHFFFAOYSA-N
XLogP3.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione?
The IUPAC name of 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione (CID 2916773) is 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione?
The canonical SMILES for 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione is Nc1c(Br)cc(N2CCCC2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione?
The InChIKey is CLWUCSRCCLSXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c19-12-9-13(21-7-3-4-8-21)14-15(16(12)20)18(23)11-6-2-1-5-10(11)17(14)22/h1-2,5-6,9H,3-4,7-8,20H2.
What are the key properties of 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione?
1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione has a molecular weight of 371.23 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-bromo-4-pyrrolidin-1-ylanthracene-9,10-dione is sourced from PubChem (CID 2916773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).