7-bromo-4-(2-isocyanoethyl)quinoline

C12H9BrN2 — CID 83488708

IUPAC7-bromo-4-(2-isocyanoethyl)quinoline
SMILES[C-]#[N+]CCc1ccnc2cc(Br)ccc12
InChIInChI=1S/C12H9BrN2/c1-14-6-4-9-5-7-15-12-8-10(13)2-3-11(9)12/h2-3,5,7-8H,4,6H2
InChIKeyHEXXUJDHISFXPS-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.46
Rot. Bonds2

About 7-bromo-4-(2-isocyanoethyl)quinoline

7-bromo-4-(2-isocyanoethyl)quinoline (PubChem CID 83488708) has the molecular formula C12H9BrN2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 7-bromo-4-(2-isocyanoethyl)quinoline.

Molecular Properties

Compound Name7-bromo-4-(2-isocyanoethyl)quinoline
PubChem CID83488708
Molecular FormulaC12H9BrN2
Molecular Weight261.12 g/mol
Exact Mass259.99
IUPAC Name7-bromo-4-(2-isocyanoethyl)quinoline
SMILES[C-]#[N+]CCc1ccnc2cc(Br)ccc12
InChIInChI=1S/C12H9BrN2/c1-14-6-4-9-5-7-15-12-8-10(13)2-3-11(9)12/h2-3,5,7-8H,4,6H2
InChIKeyHEXXUJDHISFXPS-UHFFFAOYSA-N
XLogP3.46
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(2-isocyanoethyl)quinoline?
The IUPAC name of 7-bromo-4-(2-isocyanoethyl)quinoline (CID 83488708) is 7-bromo-4-(2-isocyanoethyl)quinoline.
What is the SMILES notation for 7-bromo-4-(2-isocyanoethyl)quinoline?
The canonical SMILES for 7-bromo-4-(2-isocyanoethyl)quinoline is [C-]#[N+]CCc1ccnc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-(2-isocyanoethyl)quinoline?
The InChIKey is HEXXUJDHISFXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2/c1-14-6-4-9-5-7-15-12-8-10(13)2-3-11(9)12/h2-3,5,7-8H,4,6H2.
What are the key properties of 7-bromo-4-(2-isocyanoethyl)quinoline?
7-bromo-4-(2-isocyanoethyl)quinoline has a molecular weight of 261.12 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(2-isocyanoethyl)quinoline is sourced from PubChem (CID 83488708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).