(3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile

C10H13NO — CID 131209173

IUPAC(3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile
SMILESN#C[C@]12CCC[C@@H]1CCCC2=O
InChIInChI=1S/C10H13NO/c11-7-10-6-2-4-8(10)3-1-5-9(10)12/h8H,1-6H2/t8-,10+/m0/s1
InChIKeyQLDACBBVOBVCCA-WCBMZHEXSA-N
MW163.22 g/mol
LogP2.05
Rot. Bonds

About (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile

(3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile (PubChem CID 131209173) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile.

Molecular Properties

Compound Name(3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile
PubChem CID131209173
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile
SMILESN#C[C@]12CCC[C@@H]1CCCC2=O
InChIInChI=1S/C10H13NO/c11-7-10-6-2-4-8(10)3-1-5-9(10)12/h8H,1-6H2/t8-,10+/m0/s1
InChIKeyQLDACBBVOBVCCA-WCBMZHEXSA-N
XLogP2.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile?
The IUPAC name of (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile (CID 131209173) is (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile.
What is the SMILES notation for (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile?
The canonical SMILES for (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile is N#C[C@]12CCC[C@@H]1CCCC2=O.
What is the InChIKey of (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile?
The InChIKey is QLDACBBVOBVCCA-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H13NO/c11-7-10-6-2-4-8(10)3-1-5-9(10)12/h8H,1-6H2/t8-,10+/m0/s1.
What are the key properties of (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile?
(3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-oxo-2,3,5,6,7,7a-hexahydro-1H-indene-3a-carbonitrile is sourced from PubChem (CID 131209173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).