(5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile

C10H12N2O — CID 101110195

IUPAC(5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile
SMILESN#C[C@@H]1CCC2=C(C1)CN(C=O)C2
InChIInChI=1S/C10H12N2O/c11-4-8-1-2-9-5-12(7-13)6-10(9)3-8/h7-8H,1-3,5-6H2/t8-/m1/s1
InChIKeyCMKBEAPCAKHKHB-MRVPVSSYSA-N
MW176.22 g/mol
LogP1.08
Rot. Bonds1

About (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile

(5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile (PubChem CID 101110195) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name(5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile
PubChem CID101110195
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile
SMILESN#C[C@@H]1CCC2=C(C1)CN(C=O)C2
InChIInChI=1S/C10H12N2O/c11-4-8-1-2-9-5-12(7-13)6-10(9)3-8/h7-8H,1-3,5-6H2/t8-/m1/s1
InChIKeyCMKBEAPCAKHKHB-MRVPVSSYSA-N
XLogP1.08
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile?
The IUPAC name of (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile (CID 101110195) is (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile.
What is the SMILES notation for (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile?
The canonical SMILES for (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile is N#C[C@@H]1CCC2=C(C1)CN(C=O)C2.
What is the InChIKey of (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile?
The InChIKey is CMKBEAPCAKHKHB-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12N2O/c11-4-8-1-2-9-5-12(7-13)6-10(9)3-8/h7-8H,1-3,5-6H2/t8-/m1/s1.
What are the key properties of (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile?
(5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-formyl-1,3,4,5,6,7-hexahydroisoindole-5-carbonitrile is sourced from PubChem (CID 101110195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).