5-isocyanato-2-methylbenzonitrile

C9H6N2O — CID 71396270

IUPAC5-isocyanato-2-methylbenzonitrile
SMILESCc1ccc(N=C=O)cc1C#N
InChIInChI=1S/C9H6N2O/c1-7-2-3-9(11-6-12)4-8(7)5-10/h2-4H,1H3
InChIKeyIFISKYCCDBYUAR-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.83
Rot. Bonds1

About 5-isocyanato-2-methylbenzonitrile

5-isocyanato-2-methylbenzonitrile (PubChem CID 71396270) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 5-isocyanato-2-methylbenzonitrile.

Molecular Properties

Compound Name5-isocyanato-2-methylbenzonitrile
PubChem CID71396270
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name5-isocyanato-2-methylbenzonitrile
SMILESCc1ccc(N=C=O)cc1C#N
InChIInChI=1S/C9H6N2O/c1-7-2-3-9(11-6-12)4-8(7)5-10/h2-4H,1H3
InChIKeyIFISKYCCDBYUAR-UHFFFAOYSA-N
XLogP1.83
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.83
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 5-isocyanato-2-methylbenzonitrile?
The IUPAC name of 5-isocyanato-2-methylbenzonitrile (CID 71396270) is 5-isocyanato-2-methylbenzonitrile.
What is the SMILES notation for 5-isocyanato-2-methylbenzonitrile?
The canonical SMILES for 5-isocyanato-2-methylbenzonitrile is Cc1ccc(N=C=O)cc1C#N.
What is the InChIKey of 5-isocyanato-2-methylbenzonitrile?
The InChIKey is IFISKYCCDBYUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c1-7-2-3-9(11-6-12)4-8(7)5-10/h2-4H,1H3.
What are the key properties of 5-isocyanato-2-methylbenzonitrile?
5-isocyanato-2-methylbenzonitrile has a molecular weight of 158.16 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-methylbenzonitrile is sourced from PubChem (CID 71396270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).