1-(3-isocyanatopropyl)pyrene

C20H15NO — CID 10850703

IUPAC1-(3-isocyanatopropyl)pyrene
SMILESO=C=NCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H15NO/c22-13-21-12-2-5-14-6-7-17-9-8-15-3-1-4-16-10-11-18(14)20(17)19(15)16/h1,3-4,6-11H,2,5,12H2
InChIKeyCNRWQWMRWDRRPQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.85
Rot. Bonds4

About 1-(3-isocyanatopropyl)pyrene

1-(3-isocyanatopropyl)pyrene (PubChem CID 10850703) has the molecular formula C20H15NO and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(3-isocyanatopropyl)pyrene.

Molecular Properties

Compound Name1-(3-isocyanatopropyl)pyrene
PubChem CID10850703
Molecular FormulaC20H15NO
Molecular Weight285.35 g/mol
Exact Mass285.12
IUPAC Name1-(3-isocyanatopropyl)pyrene
SMILESO=C=NCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H15NO/c22-13-21-12-2-5-14-6-7-17-9-8-15-3-1-4-16-10-11-18(14)20(17)19(15)16/h1,3-4,6-11H,2,5,12H2
InChIKeyCNRWQWMRWDRRPQ-UHFFFAOYSA-N
XLogP4.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-isocyanatopropyl)pyrene?
The IUPAC name of 1-(3-isocyanatopropyl)pyrene (CID 10850703) is 1-(3-isocyanatopropyl)pyrene.
What is the SMILES notation for 1-(3-isocyanatopropyl)pyrene?
The canonical SMILES for 1-(3-isocyanatopropyl)pyrene is O=C=NCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(3-isocyanatopropyl)pyrene?
The InChIKey is CNRWQWMRWDRRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO/c22-13-21-12-2-5-14-6-7-17-9-8-15-3-1-4-16-10-11-18(14)20(17)19(15)16/h1,3-4,6-11H,2,5,12H2.
What are the key properties of 1-(3-isocyanatopropyl)pyrene?
1-(3-isocyanatopropyl)pyrene has a molecular weight of 285.35 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatopropyl)pyrene is sourced from PubChem (CID 10850703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).