2,3,4,4a-tetrahydro-1H-quinolin-5-one

C9H11NO — CID 67278757

IUPAC2,3,4,4a-tetrahydro-1H-quinolin-5-one
SMILESO=C1C=CC=C2NCCCC12
InChIInChI=1S/C9H11NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1,4-5,7,10H,2-3,6H2
InChIKeyPDEBTJRBVVRSHX-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.01
Rot. Bonds

About 2,3,4,4a-tetrahydro-1H-quinolin-5-one

2,3,4,4a-tetrahydro-1H-quinolin-5-one (PubChem CID 67278757) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2,3,4,4a-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name2,3,4,4a-tetrahydro-1H-quinolin-5-one
PubChem CID67278757
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2,3,4,4a-tetrahydro-1H-quinolin-5-one
SMILESO=C1C=CC=C2NCCCC12
InChIInChI=1S/C9H11NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1,4-5,7,10H,2-3,6H2
InChIKeyPDEBTJRBVVRSHX-UHFFFAOYSA-N
XLogP1.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 2,3,4,4a-tetrahydro-1H-quinolin-5-one (CID 67278757) is 2,3,4,4a-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for 2,3,4,4a-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 2,3,4,4a-tetrahydro-1H-quinolin-5-one is O=C1C=CC=C2NCCCC12.
What is the InChIKey of 2,3,4,4a-tetrahydro-1H-quinolin-5-one?
The InChIKey is PDEBTJRBVVRSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1,4-5,7,10H,2-3,6H2.
What are the key properties of 2,3,4,4a-tetrahydro-1H-quinolin-5-one?
2,3,4,4a-tetrahydro-1H-quinolin-5-one has a molecular weight of 149.19 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 67278757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).