4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile

C19H13NO — CID 134950596

IUPAC4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#C[C@@H]2C=Cc3ccccc3[C@@H]2O)cc1
InChIInChI=1S/C19H13NO/c20-13-15-7-5-14(6-8-15)9-10-17-12-11-16-3-1-2-4-18(16)19(17)21/h1-8,11-12,17,19,21H/t17-,19-/m1/s1
InChIKeyRORHWXKRRXDXPT-IEBWSBKVSA-N
MW271.32 g/mol
LogP3.29
Rot. Bonds

About 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile

4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile (PubChem CID 134950596) has the molecular formula C19H13NO and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile
PubChem CID134950596
Molecular FormulaC19H13NO
Molecular Weight271.32 g/mol
Exact Mass271.10
IUPAC Name4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#C[C@@H]2C=Cc3ccccc3[C@@H]2O)cc1
InChIInChI=1S/C19H13NO/c20-13-15-7-5-14(6-8-15)9-10-17-12-11-16-3-1-2-4-18(16)19(17)21/h1-8,11-12,17,19,21H/t17-,19-/m1/s1
InChIKeyRORHWXKRRXDXPT-IEBWSBKVSA-N
XLogP3.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile (CID 134950596) is 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile is N#Cc1ccc(C#C[C@@H]2C=Cc3ccccc3[C@@H]2O)cc1.
What is the InChIKey of 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile?
The InChIKey is RORHWXKRRXDXPT-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H13NO/c20-13-15-7-5-14(6-8-15)9-10-17-12-11-16-3-1-2-4-18(16)19(17)21/h1-8,11-12,17,19,21H/t17-,19-/m1/s1.
What are the key properties of 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile?
4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2S)-1-hydroxy-1,2-dihydronaphthalen-2-yl]ethynyl]benzonitrile is sourced from PubChem (CID 134950596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).