7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione

C11H8BrClN2O2 — CID 46887907

IUPAC7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione
SMILESO=C1C(Cl)=C(NCCBr)C(=O)c2ncccc21
InChIInChI=1S/C11H8BrClN2O2/c12-3-5-15-9-7(13)10(16)6-2-1-4-14-8(6)11(9)17/h1-2,4,15H,3,5H2
InChIKeyLNLFDWHYOQDULF-UHFFFAOYSA-N
MW315.55 g/mol
LogP1.90
Rot. Bonds3

About 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione

7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione (PubChem CID 46887907) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione.

Molecular Properties

Compound Name7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione
PubChem CID46887907
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Name7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione
SMILESO=C1C(Cl)=C(NCCBr)C(=O)c2ncccc21
InChIInChI=1S/C11H8BrClN2O2/c12-3-5-15-9-7(13)10(16)6-2-1-4-14-8(6)11(9)17/h1-2,4,15H,3,5H2
InChIKeyLNLFDWHYOQDULF-UHFFFAOYSA-N
XLogP1.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione?
The IUPAC name of 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione (CID 46887907) is 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione.
What is the SMILES notation for 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione?
The canonical SMILES for 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione is O=C1C(Cl)=C(NCCBr)C(=O)c2ncccc21.
What is the InChIKey of 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione?
The InChIKey is LNLFDWHYOQDULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c12-3-5-15-9-7(13)10(16)6-2-1-4-14-8(6)11(9)17/h1-2,4,15H,3,5H2.
What are the key properties of 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione?
7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione has a molecular weight of 315.55 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethylamino)-6-chloroquinoline-5,8-dione is sourced from PubChem (CID 46887907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).