1-isocyanopyrene

C17H9N — CID 101019001

IUPAC1-isocyanopyrene
SMILES[C-]#[N+]c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9N/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H
InChIKeySFSFQHRDVXWQJK-UHFFFAOYSA-N
MW227.27 g/mol
LogP5.13
Rot. Bonds

About 1-isocyanopyrene

1-isocyanopyrene (PubChem CID 101019001) has the molecular formula C17H9N and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-isocyanopyrene.

Molecular Properties

Compound Name1-isocyanopyrene
PubChem CID101019001
Molecular FormulaC17H9N
Molecular Weight227.27 g/mol
Exact Mass227.07
IUPAC Name1-isocyanopyrene
SMILES[C-]#[N+]c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H9N/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H
InChIKeySFSFQHRDVXWQJK-UHFFFAOYSA-N
XLogP5.13
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500227.27
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of 1-isocyanopyrene?
The IUPAC name of 1-isocyanopyrene (CID 101019001) is 1-isocyanopyrene.
What is the SMILES notation for 1-isocyanopyrene?
The canonical SMILES for 1-isocyanopyrene is [C-]#[N+]c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-isocyanopyrene?
The InChIKey is SFSFQHRDVXWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H.
What are the key properties of 1-isocyanopyrene?
1-isocyanopyrene has a molecular weight of 227.27 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanopyrene is sourced from PubChem (CID 101019001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).