6-bromo-3-(2-isocyanoethyl)quinoline

C12H9BrN2 — CID 83488710

IUPAC6-bromo-3-(2-isocyanoethyl)quinoline
SMILES[C-]#[N+]CCc1cnc2ccc(Br)cc2c1
InChIInChI=1S/C12H9BrN2/c1-14-5-4-9-6-10-7-11(13)2-3-12(10)15-8-9/h2-3,6-8H,4-5H2
InChIKeyQVEKOJODLXECJJ-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.46
Rot. Bonds2

About 6-bromo-3-(2-isocyanoethyl)quinoline

6-bromo-3-(2-isocyanoethyl)quinoline (PubChem CID 83488710) has the molecular formula C12H9BrN2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 6-bromo-3-(2-isocyanoethyl)quinoline.

Molecular Properties

Compound Name6-bromo-3-(2-isocyanoethyl)quinoline
PubChem CID83488710
Molecular FormulaC12H9BrN2
Molecular Weight261.12 g/mol
Exact Mass259.99
IUPAC Name6-bromo-3-(2-isocyanoethyl)quinoline
SMILES[C-]#[N+]CCc1cnc2ccc(Br)cc2c1
InChIInChI=1S/C12H9BrN2/c1-14-5-4-9-6-10-7-11(13)2-3-12(10)15-8-9/h2-3,6-8H,4-5H2
InChIKeyQVEKOJODLXECJJ-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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Related Compounds

1-(6-bromoquinolin-3-yl)-N,N-dimethylmethanamine
CID 67476121
2-(3-bromoquinolin-6-yl)acetic acid
CID 59320341
7-bromo-4-(2-isocyanoethyl)quinoline
CID 83488708
2-(6-bromoquinolin-3-yl)oxyacetic acid
CID 171649153
3-benzylsulfanyl-6-bromoquinoline
CID 139226938
6-bromo-3-(trifluoromethyl)quinoline
CID 150537973
(6-bromoquinolin-3-yl) carbamate
CID 175521488
3,6-diethylquinoline
CID 82111628
3-[(4-bromophenyl)methyl]quinoline
CID 67155836
3-(bromomethyl)-6-propylquinoline
CID 95733005
3-(bromomethyl)-6-ethylquinoline
CID 95733003
6-bromo-3-[2-(1-methylpyrazol-4-yl)ethoxy]quinoline
CID 136532737

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-isocyanoethyl)quinoline?
The IUPAC name of 6-bromo-3-(2-isocyanoethyl)quinoline (CID 83488710) is 6-bromo-3-(2-isocyanoethyl)quinoline.
What is the SMILES notation for 6-bromo-3-(2-isocyanoethyl)quinoline?
The canonical SMILES for 6-bromo-3-(2-isocyanoethyl)quinoline is [C-]#[N+]CCc1cnc2ccc(Br)cc2c1.
What is the InChIKey of 6-bromo-3-(2-isocyanoethyl)quinoline?
The InChIKey is QVEKOJODLXECJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2/c1-14-5-4-9-6-10-7-11(13)2-3-12(10)15-8-9/h2-3,6-8H,4-5H2.
What are the key properties of 6-bromo-3-(2-isocyanoethyl)quinoline?
6-bromo-3-(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 6-bromo-3-(2-isocyanoethyl)quinoline is sourced from PubChem (CID 83488710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).