1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile

C12H18N2O — CID 177478506

IUPAC1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile
SMILESCC(=O)N1CCCC2CCCCC21C#N
InChIInChI=1S/C12H18N2O/c1-10(15)14-8-4-6-11-5-2-3-7-12(11,14)9-13/h11H,2-8H2,1H3
InChIKeyRRIXNWWKITYERG-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.08
Rot. Bonds

About 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile

1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile (PubChem CID 177478506) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile.

Molecular Properties

Compound Name1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile
PubChem CID177478506
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile
SMILESCC(=O)N1CCCC2CCCCC21C#N
InChIInChI=1S/C12H18N2O/c1-10(15)14-8-4-6-11-5-2-3-7-12(11,14)9-13/h11H,2-8H2,1H3
InChIKeyRRIXNWWKITYERG-UHFFFAOYSA-N
XLogP2.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 910645
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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile?
The IUPAC name of 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile (CID 177478506) is 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile.
What is the SMILES notation for 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile?
The canonical SMILES for 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile is CC(=O)N1CCCC2CCCCC21C#N.
What is the InChIKey of 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile?
The InChIKey is RRIXNWWKITYERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-10(15)14-8-4-6-11-5-2-3-7-12(11,14)9-13/h11H,2-8H2,1H3.
What are the key properties of 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile?
1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile has a molecular weight of 206.29 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbonitrile is sourced from PubChem (CID 177478506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).