(3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one

C12H11NO2 — CID 59121145

IUPAC(3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one
SMILES[C-]#[N+]c1ccc([C@]2(C)CCOC2=O)cc1
InChIInChI=1S/C12H11NO2/c1-12(7-8-15-11(12)14)9-3-5-10(13-2)6-4-9/h3-6H,7-8H2,1H3/t12-/m0/s1
InChIKeyJFCWWKATYMRXLD-LBPRGKRZSA-N
MW201.23 g/mol
LogP2.44
Rot. Bonds1

About (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one

(3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one (PubChem CID 59121145) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one
PubChem CID59121145
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name(3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one
SMILES[C-]#[N+]c1ccc([C@]2(C)CCOC2=O)cc1
InChIInChI=1S/C12H11NO2/c1-12(7-8-15-11(12)14)9-3-5-10(13-2)6-4-9/h3-6H,7-8H2,1H3/t12-/m0/s1
InChIKeyJFCWWKATYMRXLD-LBPRGKRZSA-N
XLogP2.44
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one?
The IUPAC name of (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one (CID 59121145) is (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one.
What is the SMILES notation for (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one?
The canonical SMILES for (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one is [C-]#[N+]c1ccc([C@]2(C)CCOC2=O)cc1.
What is the InChIKey of (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one?
The InChIKey is JFCWWKATYMRXLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11NO2/c1-12(7-8-15-11(12)14)9-3-5-10(13-2)6-4-9/h3-6H,7-8H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one?
(3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one has a molecular weight of 201.23 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-isocyanophenyl)-3-methyloxolan-2-one is sourced from PubChem (CID 59121145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).