(15N)isocyanatomethylbenzene

C8H7NO — CID 71309527

IUPAC(15N)isocyanatomethylbenzene
SMILESO=C=[15N]Cc1ccccc1
InChIInChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2/i9+1
InChIKeyYDNLNVZZTACNJX-QBZHADDCSA-N
MW134.14 g/mol
LogP1.52
Rot. Bonds2

About (15N)isocyanatomethylbenzene

(15N)isocyanatomethylbenzene (PubChem CID 71309527) has the molecular formula C8H7NO and a molecular weight of 134.14 g/mol. Its IUPAC name is (15N)isocyanatomethylbenzene.

Molecular Properties

Compound Name(15N)isocyanatomethylbenzene
PubChem CID71309527
Molecular FormulaC8H7NO
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name(15N)isocyanatomethylbenzene
SMILESO=C=[15N]Cc1ccccc1
InChIInChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2/i9+1
InChIKeyYDNLNVZZTACNJX-QBZHADDCSA-N
XLogP1.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (15N)isocyanatomethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (15N)isocyanatomethylbenzene?
The IUPAC name of (15N)isocyanatomethylbenzene (CID 71309527) is (15N)isocyanatomethylbenzene.
What is the SMILES notation for (15N)isocyanatomethylbenzene?
The canonical SMILES for (15N)isocyanatomethylbenzene is O=C=[15N]Cc1ccccc1.
What is the InChIKey of (15N)isocyanatomethylbenzene?
The InChIKey is YDNLNVZZTACNJX-QBZHADDCSA-N. The full InChI is InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2/i9+1.
What are the key properties of (15N)isocyanatomethylbenzene?
(15N)isocyanatomethylbenzene has a molecular weight of 134.14 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15N)isocyanatomethylbenzene is sourced from PubChem (CID 71309527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).