2-(4-isocyanatophenyl)acetonitrile

C9H6N2O — CID 4601835

IUPAC2-(4-isocyanatophenyl)acetonitrile
SMILESN#CCc1ccc(N=C=O)cc1
InChIInChI=1S/C9H6N2O/c10-6-5-8-1-3-9(4-2-8)11-7-12/h1-4H,5H2
InChIKeyDFMDTDBDIAZYNT-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.72
Rot. Bonds2

About 2-(4-isocyanatophenyl)acetonitrile

2-(4-isocyanatophenyl)acetonitrile (PubChem CID 4601835) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-(4-isocyanatophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-isocyanatophenyl)acetonitrile
PubChem CID4601835
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name2-(4-isocyanatophenyl)acetonitrile
SMILESN#CCc1ccc(N=C=O)cc1
InChIInChI=1S/C9H6N2O/c10-6-5-8-1-3-9(4-2-8)11-7-12/h1-4H,5H2
InChIKeyDFMDTDBDIAZYNT-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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 2-(4-isocyanatophenyl)acetonitrile?
The IUPAC name of 2-(4-isocyanatophenyl)acetonitrile (CID 4601835) is 2-(4-isocyanatophenyl)acetonitrile.
What is the SMILES notation for 2-(4-isocyanatophenyl)acetonitrile?
The canonical SMILES for 2-(4-isocyanatophenyl)acetonitrile is N#CCc1ccc(N=C=O)cc1.
What is the InChIKey of 2-(4-isocyanatophenyl)acetonitrile?
The InChIKey is DFMDTDBDIAZYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-6-5-8-1-3-9(4-2-8)11-7-12/h1-4H,5H2.
What are the key properties of 2-(4-isocyanatophenyl)acetonitrile?
2-(4-isocyanatophenyl)acetonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanatophenyl)acetonitrile is sourced from PubChem (CID 4601835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).