(15N)isocyanatobenzene

C7H5NO — CID 71309417

IUPAC(15N)isocyanatobenzene
SMILESO=C=[15N]c1ccccc1
InChIInChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H/i8+1
InChIKeyDGTNSSLYPYDJGL-VJJZLTLGSA-N
MW120.12 g/mol
LogP1.65
Rot. Bonds1

About (15N)isocyanatobenzene

(15N)isocyanatobenzene (PubChem CID 71309417) has the molecular formula C7H5NO and a molecular weight of 120.12 g/mol. Its IUPAC name is (15N)isocyanatobenzene.

Molecular Properties

Compound Name(15N)isocyanatobenzene
PubChem CID71309417
Molecular FormulaC7H5NO
Molecular Weight120.12 g/mol
Exact Mass120.03
IUPAC Name(15N)isocyanatobenzene
SMILESO=C=[15N]c1ccccc1
InChIInChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H/i8+1
InChIKeyDGTNSSLYPYDJGL-VJJZLTLGSA-N
XLogP1.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.12
LogP ≤ 51.65
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'}

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Frequently Asked Questions

What is the IUPAC name of (15N)isocyanatobenzene?
The IUPAC name of (15N)isocyanatobenzene (CID 71309417) is (15N)isocyanatobenzene.
What is the SMILES notation for (15N)isocyanatobenzene?
The canonical SMILES for (15N)isocyanatobenzene is O=C=[15N]c1ccccc1.
What is the InChIKey of (15N)isocyanatobenzene?
The InChIKey is DGTNSSLYPYDJGL-VJJZLTLGSA-N. The full InChI is InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H/i8+1.
What are the key properties of (15N)isocyanatobenzene?
(15N)isocyanatobenzene has a molecular weight of 120.12 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15N)isocyanatobenzene is sourced from PubChem (CID 71309417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).