2-isocyanato-2-phenylpropanenitrile

C10H8N2O — CID 12625045

IUPAC2-isocyanato-2-phenylpropanenitrile
SMILESCC(C#N)(N=C=O)c1ccccc1
InChIInChI=1S/C10H8N2O/c1-10(7-11,12-8-13)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyKVJBLQINBRYCDF-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.76
Rot. Bonds2

About 2-isocyanato-2-phenylpropanenitrile

2-isocyanato-2-phenylpropanenitrile (PubChem CID 12625045) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-isocyanato-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-isocyanato-2-phenylpropanenitrile
PubChem CID12625045
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2-isocyanato-2-phenylpropanenitrile
SMILESCC(C#N)(N=C=O)c1ccccc1
InChIInChI=1S/C10H8N2O/c1-10(7-11,12-8-13)9-5-3-2-4-6-9/h2-6H,1H3
InChIKeyKVJBLQINBRYCDF-UHFFFAOYSA-N
XLogP1.76
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.76
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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Related Compounds

1,3-Bis(1-isocyanato-1-methylethyl)benzene
CID 17719
1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 604152
Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
CID 17911
alpha,alpha,alpha',alpha'-Tetramethylxylylene diisocyanate
CID 17718
Acetamide, N-(alpha-cyano-alpha-methylbenzyl)-
CID 199829
(S)-(-)-1-Phenylethyl isocyanate
CID 2724173
1-(Isocyanatomethyl)-2-methylbenzene
CID 2733386
(R)-(+)-1-Phenylethyl isocyanate
CID 7018262
Acetamide, N-(alpha-cyano-alpha-ethylbenzyl)-
CID 199801
alpha-Methylbenzyl isocyanate
CID 85760
[(1S)-1-isocyanatopropyl]benzene
CID 7018275
(R)-(+)-1-Phenylpropyl isocyanate
CID 7018288

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-phenylpropanenitrile?
The IUPAC name of 2-isocyanato-2-phenylpropanenitrile (CID 12625045) is 2-isocyanato-2-phenylpropanenitrile.
What is the SMILES notation for 2-isocyanato-2-phenylpropanenitrile?
The canonical SMILES for 2-isocyanato-2-phenylpropanenitrile is CC(C#N)(N=C=O)c1ccccc1.
What is the InChIKey of 2-isocyanato-2-phenylpropanenitrile?
The InChIKey is KVJBLQINBRYCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-10(7-11,12-8-13)9-5-3-2-4-6-9/h2-6H,1H3.
What are the key properties of 2-isocyanato-2-phenylpropanenitrile?
2-isocyanato-2-phenylpropanenitrile has a molecular weight of 172.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-phenylpropanenitrile is sourced from PubChem (CID 12625045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).