(3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile

C12H16N2O — CID 102090975

IUPAC(3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
SMILESC=CCN1C(=O)C[C@@H]2CCCC[C@@]21C#N
InChIInChI=1S/C12H16N2O/c1-2-7-14-11(15)8-10-5-3-4-6-12(10,14)9-13/h2,10H,1,3-8H2/t10-,12+/m0/s1
InChIKeyMSEMZDKTRRGLOG-CMPLNLGQSA-N
MW204.27 g/mol
LogP1.86
Rot. Bonds2

About (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile

(3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile (PubChem CID 102090975) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile.

Molecular Properties

Compound Name(3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
PubChem CID102090975
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
SMILESC=CCN1C(=O)C[C@@H]2CCCC[C@@]21C#N
InChIInChI=1S/C12H16N2O/c1-2-7-14-11(15)8-10-5-3-4-6-12(10,14)9-13/h2,10H,1,3-8H2/t10-,12+/m0/s1
InChIKeyMSEMZDKTRRGLOG-CMPLNLGQSA-N
XLogP1.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
The IUPAC name of (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile (CID 102090975) is (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile.
What is the SMILES notation for (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
The canonical SMILES for (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile is C=CCN1C(=O)C[C@@H]2CCCC[C@@]21C#N.
What is the InChIKey of (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
The InChIKey is MSEMZDKTRRGLOG-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-7-14-11(15)8-10-5-3-4-6-12(10,14)9-13/h2,10H,1,3-8H2/t10-,12+/m0/s1.
What are the key properties of (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile?
(3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-oxo-1-prop-2-enyl-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile is sourced from PubChem (CID 102090975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).