(Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile

C15H14N2O2 — CID 58115939

IUPAC(Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(O[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C15H14N2O2/c1-17-12(10-16)9-11-5-7-13(8-6-11)19-15-4-2-3-14(15)18/h5-9,14-15,18H,2-4H2/b12-9-/t14-,15-/m0/s1
InChIKeyFTKZLXOJADNNQQ-OGYKNIHVSA-N
MW254.29 g/mol
LogP2.76
Rot. Bonds3

About (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile

(Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile (PubChem CID 58115939) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile
PubChem CID58115939
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(O[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C15H14N2O2/c1-17-12(10-16)9-11-5-7-13(8-6-11)19-15-4-2-3-14(15)18/h5-9,14-15,18H,2-4H2/b12-9-/t14-,15-/m0/s1
InChIKeyFTKZLXOJADNNQQ-OGYKNIHVSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile (CID 58115939) is (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(O[C@H]2CCC[C@@H]2O)cc1.
What is the InChIKey of (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile?
The InChIKey is FTKZLXOJADNNQQ-OGYKNIHVSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-17-12(10-16)9-11-5-7-13(8-6-11)19-15-4-2-3-14(15)18/h5-9,14-15,18H,2-4H2/b12-9-/t14-,15-/m0/s1.
What are the key properties of (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile has a molecular weight of 254.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 58115939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).