pyrene-1-carboxamide

C17H11NO — CID 21120429

IUPACpyrene-1-carboxamide
SMILESNC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H11NO/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H2,18,19)
InChIKeyJQWVVTBOEPIYHI-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.68
Rot. Bonds1

About pyrene-1-carboxamide

pyrene-1-carboxamide (PubChem CID 21120429) has the molecular formula C17H11NO and a molecular weight of 245.28 g/mol. Its IUPAC name is pyrene-1-carboxamide.

Molecular Properties

Compound Namepyrene-1-carboxamide
PubChem CID21120429
Molecular FormulaC17H11NO
Molecular Weight245.28 g/mol
Exact Mass245.08
IUPAC Namepyrene-1-carboxamide
SMILESNC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H11NO/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H2,18,19)
InChIKeyJQWVVTBOEPIYHI-UHFFFAOYSA-N
XLogP3.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrene-1-carboxamide?
The IUPAC name of pyrene-1-carboxamide (CID 21120429) is pyrene-1-carboxamide.
What is the SMILES notation for pyrene-1-carboxamide?
The canonical SMILES for pyrene-1-carboxamide is NC(=O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyrene-1-carboxamide?
The InChIKey is JQWVVTBOEPIYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H2,18,19).
What are the key properties of pyrene-1-carboxamide?
pyrene-1-carboxamide has a molecular weight of 245.28 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1-carboxamide is sourced from PubChem (CID 21120429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).