6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine

C11H11BrFN3 — CID 126746800

IUPAC6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])CCc2cc(Br)c(F)cc21
InChIInChI=1S/C11H11BrFN3/c1-6(14)16-10-5-9(13)8(12)4-7(10)2-3-11(16)15/h4-5,14-15H,2-3H2,1H3/b14-6+,15-11+
InChIKeyHABLDVPABZHCAE-XYKVRWSESA-N
MW284.13 g/mol
LogP3.32
Rot. Bonds

About 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine

6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine (PubChem CID 126746800) has the molecular formula C11H11BrFN3 and a molecular weight of 284.13 g/mol. Its IUPAC name is 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine.

Molecular Properties

Compound Name6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine
PubChem CID126746800
Molecular FormulaC11H11BrFN3
Molecular Weight284.13 g/mol
Exact Mass283.01
IUPAC Name6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])CCc2cc(Br)c(F)cc21
InChIInChI=1S/C11H11BrFN3/c1-6(14)16-10-5-9(13)8(12)4-7(10)2-3-11(16)15/h4-5,14-15H,2-3H2,1H3/b14-6+,15-11+
InChIKeyHABLDVPABZHCAE-XYKVRWSESA-N
XLogP3.32
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine?
The IUPAC name of 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine (CID 126746800) is 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine.
What is the SMILES notation for 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine?
The canonical SMILES for 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine is [H]/N=C(\C)N1/C(=N/[H])CCc2cc(Br)c(F)cc21.
What is the InChIKey of 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine?
The InChIKey is HABLDVPABZHCAE-XYKVRWSESA-N. The full InChI is InChI=1S/C11H11BrFN3/c1-6(14)16-10-5-9(13)8(12)4-7(10)2-3-11(16)15/h4-5,14-15H,2-3H2,1H3/b14-6+,15-11+.
What are the key properties of 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine?
6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine has a molecular weight of 284.13 g/mol, XLogP of 3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethanimidoyl-7-fluoro-3,4-dihydroquinolin-2-imine is sourced from PubChem (CID 126746800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).