4,5,9,10-tetraoxopyrene-2-carbonitrile

C17H5NO4 — CID 175588919

IUPAC4,5,9,10-tetraoxopyrene-2-carbonitrile
SMILESN#Cc1cc2c3c(c1)c(=O)c(=O)c1cccc(c1-3)c(=O)c2=O
InChIInChI=1S/C17H5NO4/c18-6-7-4-10-13-11(5-7)17(22)15(20)9-3-1-2-8(12(9)13)14(19)16(10)21/h1-5H
InChIKeyLUQUHCNFJPFFMB-UHFFFAOYSA-N
MW287.23 g/mol
LogP0.72
Rot. Bonds

About 4,5,9,10-tetraoxopyrene-2-carbonitrile

4,5,9,10-tetraoxopyrene-2-carbonitrile (PubChem CID 175588919) has the molecular formula C17H5NO4 and a molecular weight of 287.23 g/mol. Its IUPAC name is 4,5,9,10-tetraoxopyrene-2-carbonitrile.

Molecular Properties

Compound Name4,5,9,10-tetraoxopyrene-2-carbonitrile
PubChem CID175588919
Molecular FormulaC17H5NO4
Molecular Weight287.23 g/mol
Exact Mass287.02
IUPAC Name4,5,9,10-tetraoxopyrene-2-carbonitrile
SMILESN#Cc1cc2c3c(c1)c(=O)c(=O)c1cccc(c1-3)c(=O)c2=O
InChIInChI=1S/C17H5NO4/c18-6-7-4-10-13-11(5-7)17(22)15(20)9-3-1-2-8(12(9)13)14(19)16(10)21/h1-5H
InChIKeyLUQUHCNFJPFFMB-UHFFFAOYSA-N
XLogP0.72
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 4,5,9,10-tetraoxopyrene-2-carbonitrile?
The IUPAC name of 4,5,9,10-tetraoxopyrene-2-carbonitrile (CID 175588919) is 4,5,9,10-tetraoxopyrene-2-carbonitrile.
What is the SMILES notation for 4,5,9,10-tetraoxopyrene-2-carbonitrile?
The canonical SMILES for 4,5,9,10-tetraoxopyrene-2-carbonitrile is N#Cc1cc2c3c(c1)c(=O)c(=O)c1cccc(c1-3)c(=O)c2=O.
What is the InChIKey of 4,5,9,10-tetraoxopyrene-2-carbonitrile?
The InChIKey is LUQUHCNFJPFFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H5NO4/c18-6-7-4-10-13-11(5-7)17(22)15(20)9-3-1-2-8(12(9)13)14(19)16(10)21/h1-5H.
What are the key properties of 4,5,9,10-tetraoxopyrene-2-carbonitrile?
4,5,9,10-tetraoxopyrene-2-carbonitrile has a molecular weight of 287.23 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10-tetraoxopyrene-2-carbonitrile is sourced from PubChem (CID 175588919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).