4,4a-dihydroquinoline;propanal

C12H15NO — CID 173239574

IUPAC4,4a-dihydroquinoline;propanal
SMILESC1=CC2=NC=CCC2C=C1.CCC=O
InChIInChI=1S/C9H9N.C3H6O/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-3-4/h1-4,6-8H,5H2;3H,2H2,1H3
InChIKeyCRVFLMQELBKNSZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.68
Rot. Bonds1

About 4,4a-dihydroquinoline;propanal

4,4a-dihydroquinoline;propanal (PubChem CID 173239574) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4,4a-dihydroquinoline;propanal.

Molecular Properties

Compound Name4,4a-dihydroquinoline;propanal
PubChem CID173239574
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4,4a-dihydroquinoline;propanal
SMILESC1=CC2=NC=CCC2C=C1.CCC=O
InChIInChI=1S/C9H9N.C3H6O/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-3-4/h1-4,6-8H,5H2;3H,2H2,1H3
InChIKeyCRVFLMQELBKNSZ-UHFFFAOYSA-N
XLogP2.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4a-dihydroquinoline;propanal?
The IUPAC name of 4,4a-dihydroquinoline;propanal (CID 173239574) is 4,4a-dihydroquinoline;propanal.
What is the SMILES notation for 4,4a-dihydroquinoline;propanal?
The canonical SMILES for 4,4a-dihydroquinoline;propanal is C1=CC2=NC=CCC2C=C1.CCC=O.
What is the InChIKey of 4,4a-dihydroquinoline;propanal?
The InChIKey is CRVFLMQELBKNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C3H6O/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-3-4/h1-4,6-8H,5H2;3H,2H2,1H3.
What are the key properties of 4,4a-dihydroquinoline;propanal?
4,4a-dihydroquinoline;propanal has a molecular weight of 189.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dihydroquinoline;propanal is sourced from PubChem (CID 173239574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).