(2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile

C19H16N2O2 — CID 54732505

IUPAC(2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile
SMILESN#CC1=C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H16N2O2/c20-12-16-18(22)17(11-14-7-3-1-4-8-14)21(19(16)23)13-15-9-5-2-6-10-15/h1-10,17,22H,11,13H2/t17-/m0/s1
InChIKeyBRZDLFVYLWCSFA-KRWDZBQOSA-N
MW304.35 g/mol
LogP2.98
Rot. Bonds4

About (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile

(2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile (PubChem CID 54732505) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name(2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile
PubChem CID54732505
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile
SMILESN#CC1=C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H16N2O2/c20-12-16-18(22)17(11-14-7-3-1-4-8-14)21(19(16)23)13-15-9-5-2-6-10-15/h1-10,17,22H,11,13H2/t17-/m0/s1
InChIKeyBRZDLFVYLWCSFA-KRWDZBQOSA-N
XLogP2.98
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 54728530
CID 54728530
CID 54730676
CID 54730676
CID 54693615
CID 54693615
CID 54693630
CID 54693630
CID 54693631
CID 54693631
CID 54693632
CID 54693632
CID 54693634
CID 54693634
CID 54693638
CID 54693638
CID 54732506
CID 54732506
CID 679868
CID 679868
CID 177654279
CID 177654279
CID 68697249
CID 68697249

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile?
The IUPAC name of (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile (CID 54732505) is (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile.
What is the SMILES notation for (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile?
The canonical SMILES for (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile is N#CC1=C(O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile?
The InChIKey is BRZDLFVYLWCSFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N2O2/c20-12-16-18(22)17(11-14-7-3-1-4-8-14)21(19(16)23)13-15-9-5-2-6-10-15/h1-10,17,22H,11,13H2/t17-/m0/s1.
What are the key properties of (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile?
(2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dibenzyl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile is sourced from PubChem (CID 54732505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).