(3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile

C19H17BrN2O — CID 101461661

IUPAC(3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(C#N)COc3ccc(Br)cc3[C@@H]12
InChIInChI=1S/C19H17BrN2O/c1-22-10-16(13-5-3-2-4-6-13)19(11-21)12-23-17-8-7-14(20)9-15(17)18(19)22/h2-9,16,18H,10,12H2,1H3/t16-,18+,19+/m0/s1
InChIKeyUFBWRDZWCXZMMP-QXAKKESOSA-N
MW369.26 g/mol
LogP4.12
Rot. Bonds1

About (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile

(3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile (PubChem CID 101461661) has the molecular formula C19H17BrN2O and a molecular weight of 369.26 g/mol. Its IUPAC name is (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile.

Molecular Properties

Compound Name(3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile
PubChem CID101461661
Molecular FormulaC19H17BrN2O
Molecular Weight369.26 g/mol
Exact Mass368.05
IUPAC Name(3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(C#N)COc3ccc(Br)cc3[C@@H]12
InChIInChI=1S/C19H17BrN2O/c1-22-10-16(13-5-3-2-4-6-13)19(11-21)12-23-17-8-7-14(20)9-15(17)18(19)22/h2-9,16,18H,10,12H2,1H3/t16-,18+,19+/m0/s1
InChIKeyUFBWRDZWCXZMMP-QXAKKESOSA-N
XLogP4.12
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile?
The IUPAC name of (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile (CID 101461661) is (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile.
What is the SMILES notation for (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile?
The canonical SMILES for (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile is CN1C[C@@H](c2ccccc2)[C@@]2(C#N)COc3ccc(Br)cc3[C@@H]12.
What is the InChIKey of (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile?
The InChIKey is UFBWRDZWCXZMMP-QXAKKESOSA-N. The full InChI is InChI=1S/C19H17BrN2O/c1-22-10-16(13-5-3-2-4-6-13)19(11-21)12-23-17-8-7-14(20)9-15(17)18(19)22/h2-9,16,18H,10,12H2,1H3/t16-,18+,19+/m0/s1.
What are the key properties of (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile?
(3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile has a molecular weight of 369.26 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9bS)-8-bromo-1-methyl-3-phenyl-2,3,4,9b-tetrahydrochromeno[4,3-b]pyrrole-3a-carbonitrile is sourced from PubChem (CID 101461661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).