2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile

C10H12N2O — CID 126600148

IUPAC2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile
SMILESC=CCC(C#N)C(O)(C#N)CC=C
InChIInChI=1S/C10H12N2O/c1-3-5-9(7-11)10(13,8-12)6-4-2/h3-4,9,13H,1-2,5-6H2
InChIKeyILOMCKQCWKMHEB-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.53
Rot. Bonds5

About 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile

2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile (PubChem CID 126600148) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile.

Molecular Properties

Compound Name2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile
PubChem CID126600148
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile
SMILESC=CCC(C#N)C(O)(C#N)CC=C
InChIInChI=1S/C10H12N2O/c1-3-5-9(7-11)10(13,8-12)6-4-2/h3-4,9,13H,1-2,5-6H2
InChIKeyILOMCKQCWKMHEB-UHFFFAOYSA-N
XLogP1.53
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile?
The IUPAC name of 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile (CID 126600148) is 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile.
What is the SMILES notation for 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile?
The canonical SMILES for 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile is C=CCC(C#N)C(O)(C#N)CC=C.
What is the InChIKey of 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile?
The InChIKey is ILOMCKQCWKMHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-3-5-9(7-11)10(13,8-12)6-4-2/h3-4,9,13H,1-2,5-6H2.
What are the key properties of 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile?
2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile has a molecular weight of 176.22 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,3-bis(prop-2-enyl)butanedinitrile is sourced from PubChem (CID 126600148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).