1-(isocyanomethyl)pyrene

C18H11N — CID 12006963

IUPAC1-(isocyanomethyl)pyrene
SMILES[C-]#[N+]Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H11N/c1-19-11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10H,11H2
InChIKeyXFFUEZUYYLAXKT-UHFFFAOYSA-N
MW241.29 g/mol
LogP5.00
Rot. Bonds1

About 1-(isocyanomethyl)pyrene

1-(isocyanomethyl)pyrene (PubChem CID 12006963) has the molecular formula C18H11N and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(isocyanomethyl)pyrene.

Molecular Properties

Compound Name1-(isocyanomethyl)pyrene
PubChem CID12006963
Molecular FormulaC18H11N
Molecular Weight241.29 g/mol
Exact Mass241.09
IUPAC Name1-(isocyanomethyl)pyrene
SMILES[C-]#[N+]Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H11N/c1-19-11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10H,11H2
InChIKeyXFFUEZUYYLAXKT-UHFFFAOYSA-N
XLogP5.00
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.29
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 23529986
ethane;1-(methoxymethyl)pyrene
CID 160555515
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CID 173238393
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-hexadecylpyrene
CID 12966317
N-propan-2-yl-2-pyren-1-ylacetamide
CID 59310583
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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethyl)pyrene?
The IUPAC name of 1-(isocyanomethyl)pyrene (CID 12006963) is 1-(isocyanomethyl)pyrene.
What is the SMILES notation for 1-(isocyanomethyl)pyrene?
The canonical SMILES for 1-(isocyanomethyl)pyrene is [C-]#[N+]Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(isocyanomethyl)pyrene?
The InChIKey is XFFUEZUYYLAXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N/c1-19-11-15-8-7-14-6-5-12-3-2-4-13-9-10-16(15)18(14)17(12)13/h2-10H,11H2.
What are the key properties of 1-(isocyanomethyl)pyrene?
1-(isocyanomethyl)pyrene has a molecular weight of 241.29 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethyl)pyrene is sourced from PubChem (CID 12006963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).