(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

C19H18N2O — CID 22876327

IUPAC(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C19H18N2O/c20-9-15-6-7-19-17(8-15)18-12-21(11-16(18)13-22-19)10-14-4-2-1-3-5-14/h1-8,16,18H,10-13H2/t16-,18+/m1/s1
InChIKeyJLHYDFVXCXCPKN-AEFFLSMTSA-N
MW290.37 g/mol
LogP3.17
Rot. Bonds2

About (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile

(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (PubChem CID 22876327) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.

Molecular Properties

Compound Name(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
PubChem CID22876327
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CO2
InChIInChI=1S/C19H18N2O/c20-9-15-6-7-19-17(8-15)18-12-21(11-16(18)13-22-19)10-14-4-2-1-3-5-14/h1-8,16,18H,10-13H2/t16-,18+/m1/s1
InChIKeyJLHYDFVXCXCPKN-AEFFLSMTSA-N
XLogP3.17
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The IUPAC name of (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile (CID 22876327) is (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile.
What is the SMILES notation for (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The canonical SMILES for (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)C[C@@H]1CO2.
What is the InChIKey of (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
The InChIKey is JLHYDFVXCXCPKN-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H18N2O/c20-9-15-6-7-19-17(8-15)18-12-21(11-16(18)13-22-19)10-14-4-2-1-3-5-14/h1-8,16,18H,10-13H2/t16-,18+/m1/s1.
What are the key properties of (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile?
(3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-8-carbonitrile is sourced from PubChem (CID 22876327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).