2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile

C9H13NO — CID 170209989

IUPAC2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile
SMILESC/C=C(\C)C1(C(O)C#N)CC1
InChIInChI=1S/C9H13NO/c1-3-7(2)9(4-5-9)8(11)6-10/h3,8,11H,4-5H2,1-2H3/b7-3+
InChIKeyVIMVJGGEZPULPY-XVNBXDOJSA-N
MW151.21 g/mol
LogP1.62
Rot. Bonds2

About 2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile

2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile (PubChem CID 170209989) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile
PubChem CID170209989
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile
SMILESC/C=C(\C)C1(C(O)C#N)CC1
InChIInChI=1S/C9H13NO/c1-3-7(2)9(4-5-9)8(11)6-10/h3,8,11H,4-5H2,1-2H3/b7-3+
InChIKeyVIMVJGGEZPULPY-XVNBXDOJSA-N
XLogP1.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile?
The IUPAC name of 2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile (CID 170209989) is 2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile.
What is the SMILES notation for 2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile?
The canonical SMILES for 2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile is C/C=C(\C)C1(C(O)C#N)CC1.
What is the InChIKey of 2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile?
The InChIKey is VIMVJGGEZPULPY-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-7(2)9(4-5-9)8(11)6-10/h3,8,11H,4-5H2,1-2H3/b7-3+.
What are the key properties of 2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile?
2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile is sourced from PubChem (CID 170209989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).