(2R)-2-isocyanato-2-phenylacetonitrile

C9H6N2O — CID 124604601

IUPAC(2R)-2-isocyanato-2-phenylacetonitrile
SMILESN#C[C@H](N=C=O)c1ccccc1
InChIInChI=1S/C9H6N2O/c10-6-9(11-7-12)8-4-2-1-3-5-8/h1-5,9H/t9-/m0/s1
InChIKeyXSHSGUNSTVQOQE-VIFPVBQESA-N
MW158.16 g/mol
LogP1.59
Rot. Bonds2

About (2R)-2-isocyanato-2-phenylacetonitrile

(2R)-2-isocyanato-2-phenylacetonitrile (PubChem CID 124604601) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is (2R)-2-isocyanato-2-phenylacetonitrile.

Molecular Properties

Compound Name(2R)-2-isocyanato-2-phenylacetonitrile
PubChem CID124604601
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name(2R)-2-isocyanato-2-phenylacetonitrile
SMILESN#C[C@H](N=C=O)c1ccccc1
InChIInChI=1S/C9H6N2O/c10-6-9(11-7-12)8-4-2-1-3-5-8/h1-5,9H/t9-/m0/s1
InChIKeyXSHSGUNSTVQOQE-VIFPVBQESA-N
XLogP1.59
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-isocyanato-2-phenylacetonitrile?
The IUPAC name of (2R)-2-isocyanato-2-phenylacetonitrile (CID 124604601) is (2R)-2-isocyanato-2-phenylacetonitrile.
What is the SMILES notation for (2R)-2-isocyanato-2-phenylacetonitrile?
The canonical SMILES for (2R)-2-isocyanato-2-phenylacetonitrile is N#C[C@H](N=C=O)c1ccccc1.
What is the InChIKey of (2R)-2-isocyanato-2-phenylacetonitrile?
The InChIKey is XSHSGUNSTVQOQE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H6N2O/c10-6-9(11-7-12)8-4-2-1-3-5-8/h1-5,9H/t9-/m0/s1.
What are the key properties of (2R)-2-isocyanato-2-phenylacetonitrile?
(2R)-2-isocyanato-2-phenylacetonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-isocyanato-2-phenylacetonitrile is sourced from PubChem (CID 124604601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).