1-(2-isocyanatoethyl)pyrene

C19H13NO — CID 87562811

IUPAC1-(2-isocyanatoethyl)pyrene
SMILESO=C=NCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H13NO/c21-12-20-11-10-13-4-5-16-7-6-14-2-1-3-15-8-9-17(13)19(16)18(14)15/h1-9H,10-11H2
InChIKeyNUOYNAJICKOLBC-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.46
Rot. Bonds3

About 1-(2-isocyanatoethyl)pyrene

1-(2-isocyanatoethyl)pyrene (PubChem CID 87562811) has the molecular formula C19H13NO and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(2-isocyanatoethyl)pyrene.

Molecular Properties

Compound Name1-(2-isocyanatoethyl)pyrene
PubChem CID87562811
Molecular FormulaC19H13NO
Molecular Weight271.32 g/mol
Exact Mass271.10
IUPAC Name1-(2-isocyanatoethyl)pyrene
SMILESO=C=NCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H13NO/c21-12-20-11-10-13-4-5-16-7-6-14-2-1-3-15-8-9-17(13)19(16)18(14)15/h1-9H,10-11H2
InChIKeyNUOYNAJICKOLBC-UHFFFAOYSA-N
XLogP4.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.46
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'}

Analyze 1-(2-isocyanatoethyl)pyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-isocyanatopropyl)pyrene
CID 10850703
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-[2-[3,5-bis(2-pyren-1-ylethyl)phenyl]ethyl]pyrene
CID 23529986
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
4-pyren-1-ylbutanoic acid
CID 158173508
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-hexadecylpyrene
CID 12966317
bis(pyren-1-ylmethanamine);dihydrochloride
CID 159102456
N-(4-pyren-1-ylbutyl)ethanimine
CID 102513984
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatoethyl)pyrene?
The IUPAC name of 1-(2-isocyanatoethyl)pyrene (CID 87562811) is 1-(2-isocyanatoethyl)pyrene.
What is the SMILES notation for 1-(2-isocyanatoethyl)pyrene?
The canonical SMILES for 1-(2-isocyanatoethyl)pyrene is O=C=NCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(2-isocyanatoethyl)pyrene?
The InChIKey is NUOYNAJICKOLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO/c21-12-20-11-10-13-4-5-16-7-6-14-2-1-3-15-8-9-17(13)19(16)18(14)15/h1-9H,10-11H2.
What are the key properties of 1-(2-isocyanatoethyl)pyrene?
1-(2-isocyanatoethyl)pyrene has a molecular weight of 271.32 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethyl)pyrene is sourced from PubChem (CID 87562811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).