2-isocyanato(214C)ethylbenzene

C9H9NO — CID 100991456

IUPAC2-isocyanato(214C)ethylbenzene
SMILESO=C=N[14CH2]Cc1ccccc1
InChIInChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2/i7+2
InChIKeyHACRKYQRZABURO-WGGUOBTBSA-N
MW149.17 g/mol
LogP1.56
Rot. Bonds3

About 2-isocyanato(214C)ethylbenzene

2-isocyanato(214C)ethylbenzene (PubChem CID 100991456) has the molecular formula C9H9NO and a molecular weight of 149.17 g/mol. Its IUPAC name is 2-isocyanato(214C)ethylbenzene.

Molecular Properties

Compound Name2-isocyanato(214C)ethylbenzene
PubChem CID100991456
Molecular FormulaC9H9NO
Molecular Weight149.17 g/mol
Exact Mass149.07
IUPAC Name2-isocyanato(214C)ethylbenzene
SMILESO=C=N[14CH2]Cc1ccccc1
InChIInChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2/i7+2
InChIKeyHACRKYQRZABURO-WGGUOBTBSA-N
XLogP1.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 51.56
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 2-isocyanato(214C)ethylbenzene?
The IUPAC name of 2-isocyanato(214C)ethylbenzene (CID 100991456) is 2-isocyanato(214C)ethylbenzene.
What is the SMILES notation for 2-isocyanato(214C)ethylbenzene?
The canonical SMILES for 2-isocyanato(214C)ethylbenzene is O=C=N[14CH2]Cc1ccccc1.
What is the InChIKey of 2-isocyanato(214C)ethylbenzene?
The InChIKey is HACRKYQRZABURO-WGGUOBTBSA-N. The full InChI is InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2/i7+2.
What are the key properties of 2-isocyanato(214C)ethylbenzene?
2-isocyanato(214C)ethylbenzene has a molecular weight of 149.17 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato(214C)ethylbenzene is sourced from PubChem (CID 100991456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).