2-benzyl-2-hydroxypropanedinitrile

C10H8N2O — CID 15525239

IUPAC2-benzyl-2-hydroxypropanedinitrile
SMILESN#CC(O)(C#N)Cc1ccccc1
InChIInChI=1S/C10H8N2O/c11-7-10(13,8-12)6-9-4-2-1-3-5-9/h1-5,13H,6H2
InChIKeyWSLOGCNUOHTFNT-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.01
Rot. Bonds2

About 2-benzyl-2-hydroxypropanedinitrile

2-benzyl-2-hydroxypropanedinitrile (PubChem CID 15525239) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-benzyl-2-hydroxypropanedinitrile.

Molecular Properties

Compound Name2-benzyl-2-hydroxypropanedinitrile
PubChem CID15525239
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2-benzyl-2-hydroxypropanedinitrile
SMILESN#CC(O)(C#N)Cc1ccccc1
InChIInChI=1S/C10H8N2O/c11-7-10(13,8-12)6-9-4-2-1-3-5-9/h1-5,13H,6H2
InChIKeyWSLOGCNUOHTFNT-UHFFFAOYSA-N
XLogP1.01
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
2,2-dibenzyl-3-hydroxypropanenitrile
CID 15566621
2,2-difluoro-3-phenylpropanenitrile
CID 83855334
(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
CID 164682324
2-benzyl-2-ethenylpropanedinitrile
CID 54049686
2-benzyl-2-methylbutanenitrile
CID 65377862
2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
CID 122229682
2-(2-cyano-1-phenylpropan-2-yl)benzonitrile
CID 117048187
2-cyano-2-methoxy-3-phenylpropanoic acid
CID 149477841
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile
CID 134094764
3-benzyl-3-methyl-4-methylidenehexanenitrile
CID 139524503

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-hydroxypropanedinitrile?
The IUPAC name of 2-benzyl-2-hydroxypropanedinitrile (CID 15525239) is 2-benzyl-2-hydroxypropanedinitrile.
What is the SMILES notation for 2-benzyl-2-hydroxypropanedinitrile?
The canonical SMILES for 2-benzyl-2-hydroxypropanedinitrile is N#CC(O)(C#N)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-hydroxypropanedinitrile?
The InChIKey is WSLOGCNUOHTFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c11-7-10(13,8-12)6-9-4-2-1-3-5-9/h1-5,13H,6H2.
What are the key properties of 2-benzyl-2-hydroxypropanedinitrile?
2-benzyl-2-hydroxypropanedinitrile has a molecular weight of 172.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-hydroxypropanedinitrile is sourced from PubChem (CID 15525239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).