4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile

C16H17BrN2O2 — CID 132554911

IUPAC4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile
SMILESN#Cc1cc(Br)cn1[C@@H](CCO)COCc1ccccc1
InChIInChI=1S/C16H17BrN2O2/c17-14-8-16(9-18)19(10-14)15(6-7-20)12-21-11-13-4-2-1-3-5-13/h1-5,8,10,15,20H,6-7,11-12H2/t15-/m0/s1
InChIKeyFFEHIKSDQAXBRG-HNNXBMFYSA-N
MW349.23 g/mol
LogP3.26
Rot. Bonds7

About 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile

4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile (PubChem CID 132554911) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile
PubChem CID132554911
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile
SMILESN#Cc1cc(Br)cn1[C@@H](CCO)COCc1ccccc1
InChIInChI=1S/C16H17BrN2O2/c17-14-8-16(9-18)19(10-14)15(6-7-20)12-21-11-13-4-2-1-3-5-13/h1-5,8,10,15,20H,6-7,11-12H2/t15-/m0/s1
InChIKeyFFEHIKSDQAXBRG-HNNXBMFYSA-N
XLogP3.26
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile?
The IUPAC name of 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile (CID 132554911) is 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile is N#Cc1cc(Br)cn1[C@@H](CCO)COCc1ccccc1.
What is the InChIKey of 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile?
The InChIKey is FFEHIKSDQAXBRG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-14-8-16(9-18)19(10-14)15(6-7-20)12-21-11-13-4-2-1-3-5-13/h1-5,8,10,15,20H,6-7,11-12H2/t15-/m0/s1.
What are the key properties of 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile?
4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile has a molecular weight of 349.23 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2S)-4-hydroxy-1-phenylmethoxybutan-2-yl]pyrrole-2-carbonitrile is sourced from PubChem (CID 132554911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).