6-(4-bromobut-1-ynyl)-4-chloroquinoline

C13H9BrClN — CID 170466829

IUPAC6-(4-bromobut-1-ynyl)-4-chloroquinoline
SMILESClc1ccnc2ccc(C#CCCBr)cc12
InChIInChI=1S/C13H9BrClN/c14-7-2-1-3-10-4-5-13-11(9-10)12(15)6-8-16-13/h4-6,8-9H,2,7H2
InChIKeyUCAIPGRBSSFTCO-UHFFFAOYSA-N
MW294.58 g/mol
LogP4.02
Rot. Bonds1

About 6-(4-bromobut-1-ynyl)-4-chloroquinoline

6-(4-bromobut-1-ynyl)-4-chloroquinoline (PubChem CID 170466829) has the molecular formula C13H9BrClN and a molecular weight of 294.58 g/mol. Its IUPAC name is 6-(4-bromobut-1-ynyl)-4-chloroquinoline.

Molecular Properties

Compound Name6-(4-bromobut-1-ynyl)-4-chloroquinoline
PubChem CID170466829
Molecular FormulaC13H9BrClN
Molecular Weight294.58 g/mol
Exact Mass292.96
IUPAC Name6-(4-bromobut-1-ynyl)-4-chloroquinoline
SMILESClc1ccnc2ccc(C#CCCBr)cc12
InChIInChI=1S/C13H9BrClN/c14-7-2-1-3-10-4-5-13-11(9-10)12(15)6-8-16-13/h4-6,8-9H,2,7H2
InChIKeyUCAIPGRBSSFTCO-UHFFFAOYSA-N
XLogP4.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
CID 170466826
3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol
CID 169487292
6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one
CID 170466882
6-(4-bromobut-1-ynyl)-1,3-benzothiazole
CID 170466233
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one
CID 170466883
4-chloro-6-methylquinoline;hydrobromide
CID 163342564
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
CID 170466359
7-(2-bromoethyl)-4-chloroquinoline
CID 174461037
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobut-1-ynyl)-4-chloroquinoline?
The IUPAC name of 6-(4-bromobut-1-ynyl)-4-chloroquinoline (CID 170466829) is 6-(4-bromobut-1-ynyl)-4-chloroquinoline.
What is the SMILES notation for 6-(4-bromobut-1-ynyl)-4-chloroquinoline?
The canonical SMILES for 6-(4-bromobut-1-ynyl)-4-chloroquinoline is Clc1ccnc2ccc(C#CCCBr)cc12.
What is the InChIKey of 6-(4-bromobut-1-ynyl)-4-chloroquinoline?
The InChIKey is UCAIPGRBSSFTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN/c14-7-2-1-3-10-4-5-13-11(9-10)12(15)6-8-16-13/h4-6,8-9H,2,7H2.
What are the key properties of 6-(4-bromobut-1-ynyl)-4-chloroquinoline?
6-(4-bromobut-1-ynyl)-4-chloroquinoline has a molecular weight of 294.58 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobut-1-ynyl)-4-chloroquinoline is sourced from PubChem (CID 170466829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).