1,3,6,8-tetrabromo-2-nitropyrene

C16H5Br4NO2 — CID 172792221

IUPAC1,3,6,8-tetrabromo-2-nitropyrene
SMILESO=[N+]([O-])c1c(Br)c2ccc3c(Br)cc(Br)c4ccc(c1Br)c2c34
InChIInChI=1S/C16H5Br4NO2/c17-10-5-11(18)7-2-4-9-13-8(3-1-6(10)12(7)13)14(19)16(15(9)20)21(22)23/h1-5H
InChIKeyPSMRUXTTYQVKFL-UHFFFAOYSA-N
MW562.84 g/mol
LogP7.54
Rot. Bonds1

About 1,3,6,8-tetrabromo-2-nitropyrene

1,3,6,8-tetrabromo-2-nitropyrene (PubChem CID 172792221) has the molecular formula C16H5Br4NO2 and a molecular weight of 562.84 g/mol. Its IUPAC name is 1,3,6,8-tetrabromo-2-nitropyrene.

Molecular Properties

Compound Name1,3,6,8-tetrabromo-2-nitropyrene
PubChem CID172792221
Molecular FormulaC16H5Br4NO2
Molecular Weight562.84 g/mol
Exact Mass558.71
IUPAC Name1,3,6,8-tetrabromo-2-nitropyrene
SMILESO=[N+]([O-])c1c(Br)c2ccc3c(Br)cc(Br)c4ccc(c1Br)c2c34
InChIInChI=1S/C16H5Br4NO2/c17-10-5-11(18)7-2-4-9-13-8(3-1-6(10)12(7)13)14(19)16(15(9)20)21(22)23/h1-5H
InChIKeyPSMRUXTTYQVKFL-UHFFFAOYSA-N
XLogP7.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 57.54
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'}

Analyze 1,3,6,8-tetrabromo-2-nitropyrene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrabromo-2-nitropyrene?
The IUPAC name of 1,3,6,8-tetrabromo-2-nitropyrene (CID 172792221) is 1,3,6,8-tetrabromo-2-nitropyrene.
What is the SMILES notation for 1,3,6,8-tetrabromo-2-nitropyrene?
The canonical SMILES for 1,3,6,8-tetrabromo-2-nitropyrene is O=[N+]([O-])c1c(Br)c2ccc3c(Br)cc(Br)c4ccc(c1Br)c2c34.
What is the InChIKey of 1,3,6,8-tetrabromo-2-nitropyrene?
The InChIKey is PSMRUXTTYQVKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5Br4NO2/c17-10-5-11(18)7-2-4-9-13-8(3-1-6(10)12(7)13)14(19)16(15(9)20)21(22)23/h1-5H.
What are the key properties of 1,3,6,8-tetrabromo-2-nitropyrene?
1,3,6,8-tetrabromo-2-nitropyrene has a molecular weight of 562.84 g/mol, XLogP of 7.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrabromo-2-nitropyrene is sourced from PubChem (CID 172792221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).