5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline

C14H13BrClN — CID 112618724

IUPAC5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline
SMILESCC/C(=C/c1ccc(Br)c2cccnc12)CCl
InChIInChI=1S/C14H13BrClN/c1-2-10(9-16)8-11-5-6-13(15)12-4-3-7-17-14(11)12/h3-8H,2,9H2,1H3/b10-8-
InChIKeyLFGCCZQKEMDEDO-NTMALXAHSA-N
MW310.62 g/mol
LogP5.03
Rot. Bonds3

About 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline

5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline (PubChem CID 112618724) has the molecular formula C14H13BrClN and a molecular weight of 310.62 g/mol. Its IUPAC name is 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline.

Molecular Properties

Compound Name5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline
PubChem CID112618724
Molecular FormulaC14H13BrClN
Molecular Weight310.62 g/mol
Exact Mass308.99
IUPAC Name5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline
SMILESCC/C(=C/c1ccc(Br)c2cccnc12)CCl
InChIInChI=1S/C14H13BrClN/c1-2-10(9-16)8-11-5-6-13(15)12-4-3-7-17-14(11)12/h3-8H,2,9H2,1H3/b10-8-
InChIKeyLFGCCZQKEMDEDO-NTMALXAHSA-N
XLogP5.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline?
The IUPAC name of 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline (CID 112618724) is 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline.
What is the SMILES notation for 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline?
The canonical SMILES for 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline is CC/C(=C/c1ccc(Br)c2cccnc12)CCl.
What is the InChIKey of 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline?
The InChIKey is LFGCCZQKEMDEDO-NTMALXAHSA-N. The full InChI is InChI=1S/C14H13BrClN/c1-2-10(9-16)8-11-5-6-13(15)12-4-3-7-17-14(11)12/h3-8H,2,9H2,1H3/b10-8-.
What are the key properties of 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline?
5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline has a molecular weight of 310.62 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-[(Z)-2-(chloromethyl)but-1-enyl]quinoline is sourced from PubChem (CID 112618724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).