6-butyl-2-chloroquinoline-3-carbaldehyde

C14H14ClNO — CID 5019167

IUPAC6-butyl-2-chloroquinoline-3-carbaldehyde
SMILESCCCCc1ccc2nc(Cl)c(C=O)cc2c1
InChIInChI=1S/C14H14ClNO/c1-2-3-4-10-5-6-13-11(7-10)8-12(9-17)14(15)16-13/h5-9H,2-4H2,1H3
InChIKeyHTRICIGQZPKKSP-UHFFFAOYSA-N
MW247.73 g/mol
LogP4.04
Rot. Bonds4

About 6-butyl-2-chloroquinoline-3-carbaldehyde

6-butyl-2-chloroquinoline-3-carbaldehyde (PubChem CID 5019167) has the molecular formula C14H14ClNO and a molecular weight of 247.73 g/mol. Its IUPAC name is 6-butyl-2-chloroquinoline-3-carbaldehyde.

Molecular Properties

Compound Name6-butyl-2-chloroquinoline-3-carbaldehyde
PubChem CID5019167
Molecular FormulaC14H14ClNO
Molecular Weight247.73 g/mol
Exact Mass247.08
IUPAC Name6-butyl-2-chloroquinoline-3-carbaldehyde
SMILESCCCCc1ccc2nc(Cl)c(C=O)cc2c1
InChIInChI=1S/C14H14ClNO/c1-2-3-4-10-5-6-13-11(7-10)8-12(9-17)14(15)16-13/h5-9H,2-4H2,1H3
InChIKeyHTRICIGQZPKKSP-UHFFFAOYSA-N
XLogP4.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-butyl-2-chlorobenzaldehyde
CID 106659115
5-butyl-2-fluorobenzaldehyde
CID 106659110
2,4-dipentylbenzaldehyde
CID 19008550
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
2-(2-chloro-3-methylquinolin-6-yl)acetaldehyde
CID 116997865
6-butylcinnoline-3-carboxylic acid
CID 21432725
2-(2-chloro-3-methylquinolin-6-yl)-N-ethylethanamine
CID 116997857
2-butyl-6-propylnaphthalene
CID 58232616
2-chloro-5-propylpyridine-3-carbaldehyde
CID 24976846
6-benzyl-2-chloro-3-ethylquinoline
CID 59459863
6-butyl-4-chloro-2-ethylquinoline
CID 43668623
2-butyl-6-propylnaphthalene;propane
CID 123540121

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-chloroquinoline-3-carbaldehyde?
The IUPAC name of 6-butyl-2-chloroquinoline-3-carbaldehyde (CID 5019167) is 6-butyl-2-chloroquinoline-3-carbaldehyde.
What is the SMILES notation for 6-butyl-2-chloroquinoline-3-carbaldehyde?
The canonical SMILES for 6-butyl-2-chloroquinoline-3-carbaldehyde is CCCCc1ccc2nc(Cl)c(C=O)cc2c1.
What is the InChIKey of 6-butyl-2-chloroquinoline-3-carbaldehyde?
The InChIKey is HTRICIGQZPKKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-2-3-4-10-5-6-13-11(7-10)8-12(9-17)14(15)16-13/h5-9H,2-4H2,1H3.
What are the key properties of 6-butyl-2-chloroquinoline-3-carbaldehyde?
6-butyl-2-chloroquinoline-3-carbaldehyde has a molecular weight of 247.73 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-chloroquinoline-3-carbaldehyde is sourced from PubChem (CID 5019167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).