(2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile

C14H13NO — CID 100997633

IUPAC(2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile
SMILESC[C@H](c1ccc2ccccc2c1)[C@H](O)C#N
InChIInChI=1S/C14H13NO/c1-10(14(16)9-15)12-7-6-11-4-2-3-5-13(11)8-12/h2-8,10,14,16H,1H3/t10-,14-/m1/s1
InChIKeyUJDLLINPTSIEJA-QMTHXVAHSA-N
MW211.26 g/mol
LogP2.83
Rot. Bonds2

About (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile

(2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile (PubChem CID 100997633) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile
PubChem CID100997633
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name(2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile
SMILESC[C@H](c1ccc2ccccc2c1)[C@H](O)C#N
InChIInChI=1S/C14H13NO/c1-10(14(16)9-15)12-7-6-11-4-2-3-5-13(11)8-12/h2-8,10,14,16H,1H3/t10-,14-/m1/s1
InChIKeyUJDLLINPTSIEJA-QMTHXVAHSA-N
XLogP2.83
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile
CID 103376285
3-naphthalen-2-ylbutan-2-amine
CID 66436107
ethane;2-propan-2-ylnaphthalene
CID 142226111
naphthalen-2-ylmethanediol
CID 22496827
2-naphthalen-2-yl-2-phenylacetonitrile
CID 44719900
2-propan-2-ylpentacene
CID 153380535
3-methyl-1-naphthalen-2-ylbutan-1-ol
CID 62717256
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
1-naphthalen-2-ylethanethiol
CID 11672816
1-naphthalen-2-ylethanamine
CID 3857145
amino(naphthalen-2-yl)methanol
CID 57110079

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile?
The IUPAC name of (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile (CID 100997633) is (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile?
The canonical SMILES for (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile is C[C@H](c1ccc2ccccc2c1)[C@H](O)C#N.
What is the InChIKey of (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile?
The InChIKey is UJDLLINPTSIEJA-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H13NO/c1-10(14(16)9-15)12-7-6-11-4-2-3-5-13(11)8-12/h2-8,10,14,16H,1H3/t10-,14-/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile?
(2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile has a molecular weight of 211.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-naphthalen-2-ylbutanenitrile is sourced from PubChem (CID 100997633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).