1-nitropyrene

C16H9NO2 — CID 21694

IUPAC1-nitropyrene
SMILESO=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9NO2/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
InChIKeyALRLPDGCPYIVHP-UHFFFAOYSA-N
MW247.25 g/mol
LogP4.49
Rot. Bonds1

About 1-nitropyrene

1-nitropyrene (PubChem CID 21694) has the molecular formula C16H9NO2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-nitropyrene.

Molecular Properties

Compound Name1-nitropyrene
PubChem CID21694
Molecular FormulaC16H9NO2
Molecular Weight247.25 g/mol
Exact Mass247.06
IUPAC Name1-nitropyrene
SMILESO=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9NO2/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
InChIKeyALRLPDGCPYIVHP-UHFFFAOYSA-N
XLogP4.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-Nitroacenaphthene
CID 11769
1-Nitronaphthalene
CID 6849
6-Nitrobenzo(a)pyrene
CID 44374
3-Nitrofluoranthene
CID 13462
6-Nitrochrysene
CID 24121
1,6-Dinitropyrene
CID 39184
1,8-Dinitropyrene
CID 39185
1,3-Dinitropyrene
CID 53230
4-Nitropyrene
CID 62134
3-Nitrobenzo(a)pyrene
CID 50961
1-Nitrobenzo(a)pyrene
CID 50958
1-Aminopyrene
CID 15352

Frequently Asked Questions

What is the IUPAC name of 1-nitropyrene?
The IUPAC name of 1-nitropyrene (CID 21694) is 1-nitropyrene.
What is the SMILES notation for 1-nitropyrene?
The canonical SMILES for 1-nitropyrene is O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-nitropyrene?
The InChIKey is ALRLPDGCPYIVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2/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.
What are the key properties of 1-nitropyrene?
1-nitropyrene has a molecular weight of 247.25 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropyrene is sourced from PubChem (CID 21694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).