1-isocyanatopyrene

C17H9NO — CID 10657849

IUPAC1-isocyanatopyrene
SMILESO=C=Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9NO/c19-10-18-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9H
InChIKeyORMKUBWIWXXRRL-UHFFFAOYSA-N
MW243.26 g/mol
LogP4.55
Rot. Bonds1

About 1-isocyanatopyrene

1-isocyanatopyrene (PubChem CID 10657849) has the molecular formula C17H9NO and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-isocyanatopyrene.

Molecular Properties

Compound Name1-isocyanatopyrene
PubChem CID10657849
Molecular FormulaC17H9NO
Molecular Weight243.26 g/mol
Exact Mass243.07
IUPAC Name1-isocyanatopyrene
SMILESO=C=Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9NO/c19-10-18-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9H
InChIKeyORMKUBWIWXXRRL-UHFFFAOYSA-N
XLogP4.55
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 54.55
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanatopyrene?
The IUPAC name of 1-isocyanatopyrene (CID 10657849) is 1-isocyanatopyrene.
What is the SMILES notation for 1-isocyanatopyrene?
The canonical SMILES for 1-isocyanatopyrene is O=C=Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-isocyanatopyrene?
The InChIKey is ORMKUBWIWXXRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO/c19-10-18-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)17(13)16(11)12/h1-9H.
What are the key properties of 1-isocyanatopyrene?
1-isocyanatopyrene has a molecular weight of 243.26 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatopyrene is sourced from PubChem (CID 10657849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).