1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile

C22H39NOSn — CID 140799462

IUPAC1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile
SMILESCCCC[Sn](/C=C/C(O)(C1CC1)C1(C#N)CC1)(CCCC)CCCC
InChIInChI=1S/C10H12NO.3C4H9.Sn/c1-2-10(12,8-3-4-8)9(7-11)5-6-9;3*1-3-4-2;/h1-2,8,12H,3-6H2;3*1,3-4H2,2H3;
InChIKeyDJWHUAVWXWLOKW-UHFFFAOYSA-N
MW452.27 g/mol
LogP6.38
Rot. Bonds13

About 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile

1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile (PubChem CID 140799462) has the molecular formula C22H39NOSn and a molecular weight of 452.27 g/mol. Its IUPAC name is 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile
PubChem CID140799462
Molecular FormulaC22H39NOSn
Molecular Weight452.27 g/mol
Exact Mass453.21
IUPAC Name1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile
SMILESCCCC[Sn](/C=C/C(O)(C1CC1)C1(C#N)CC1)(CCCC)CCCC
InChIInChI=1S/C10H12NO.3C4H9.Sn/c1-2-10(12,8-3-4-8)9(7-11)5-6-9;3*1-3-4-2;/h1-2,8,12H,3-6H2;3*1,3-4H2,2H3;
InChIKeyDJWHUAVWXWLOKW-UHFFFAOYSA-N
XLogP6.38
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.27
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile (CID 140799462) is 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile is CCCC[Sn](/C=C/C(O)(C1CC1)C1(C#N)CC1)(CCCC)CCCC.
What is the InChIKey of 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile?
The InChIKey is DJWHUAVWXWLOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO.3C4H9.Sn/c1-2-10(12,8-3-4-8)9(7-11)5-6-9;3*1-3-4-2;/h1-2,8,12H,3-6H2;3*1,3-4H2,2H3;.
What are the key properties of 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile?
1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile has a molecular weight of 452.27 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-cyclopropyl-1-hydroxy-3-tributylstannylprop-2-enyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 140799462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).