[1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol

C13H15NO — CID 88562427

IUPAC[1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol
SMILES[C-]#[N+]C1(CO)CC1CCc1ccccc1
InChIInChI=1S/C13H15NO/c1-14-13(10-15)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2
InChIKeyPGMOMMWSATVUCA-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.29
Rot. Bonds4

About [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol

[1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol (PubChem CID 88562427) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol.

Molecular Properties

Compound Name[1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol
PubChem CID88562427
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name[1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol
SMILES[C-]#[N+]C1(CO)CC1CCc1ccccc1
InChIInChI=1S/C13H15NO/c1-14-13(10-15)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2
InChIKeyPGMOMMWSATVUCA-UHFFFAOYSA-N
XLogP2.29
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol?
The IUPAC name of [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol (CID 88562427) is [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol.
What is the SMILES notation for [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol?
The canonical SMILES for [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol is [C-]#[N+]C1(CO)CC1CCc1ccccc1.
What is the InChIKey of [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol?
The InChIKey is PGMOMMWSATVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-14-13(10-15)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2.
What are the key properties of [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol?
[1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol has a molecular weight of 201.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-isocyano-2-(2-phenylethyl)cyclopropyl]methanol is sourced from PubChem (CID 88562427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).