4-(7-chloroquinolin-4-yl)butanal

C13H12ClNO — CID 22120673

IUPAC4-(7-chloroquinolin-4-yl)butanal
SMILESO=CCCCc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C13H12ClNO/c14-11-4-5-12-10(3-1-2-8-16)6-7-15-13(12)9-11/h4-9H,1-3H2
InChIKeyUTIUAGTZZNWAAC-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.41
Rot. Bonds4

About 4-(7-chloroquinolin-4-yl)butanal

4-(7-chloroquinolin-4-yl)butanal (PubChem CID 22120673) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 4-(7-chloroquinolin-4-yl)butanal.

Molecular Properties

Compound Name4-(7-chloroquinolin-4-yl)butanal
PubChem CID22120673
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name4-(7-chloroquinolin-4-yl)butanal
SMILESO=CCCCc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C13H12ClNO/c14-11-4-5-12-10(3-1-2-8-16)6-7-15-13(12)9-11/h4-9H,1-3H2
InChIKeyUTIUAGTZZNWAAC-UHFFFAOYSA-N
XLogP3.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroquinolin-4-yl)butanal?
The IUPAC name of 4-(7-chloroquinolin-4-yl)butanal (CID 22120673) is 4-(7-chloroquinolin-4-yl)butanal.
What is the SMILES notation for 4-(7-chloroquinolin-4-yl)butanal?
The canonical SMILES for 4-(7-chloroquinolin-4-yl)butanal is O=CCCCc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 4-(7-chloroquinolin-4-yl)butanal?
The InChIKey is UTIUAGTZZNWAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c14-11-4-5-12-10(3-1-2-8-16)6-7-15-13(12)9-11/h4-9H,1-3H2.
What are the key properties of 4-(7-chloroquinolin-4-yl)butanal?
4-(7-chloroquinolin-4-yl)butanal has a molecular weight of 233.70 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroquinolin-4-yl)butanal is sourced from PubChem (CID 22120673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).