8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene

C18H14BrNO2 — CID 174474901

IUPAC8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene
SMILESO=[N+]([O-])c1cc(Br)cc2ccc3c(c12)CCC1=C3C=CCC1
InChIInChI=1S/C18H14BrNO2/c19-13-9-12-6-7-15-14-4-2-1-3-11(14)5-8-16(15)18(12)17(10-13)20(21)22/h2,4,6-7,9-10H,1,3,5,8H2
InChIKeyQJLRNFOOQNGJQI-UHFFFAOYSA-N
MW356.22 g/mol
LogP5.56
Rot. Bonds1

About 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene

8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene (PubChem CID 174474901) has the molecular formula C18H14BrNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene.

Molecular Properties

Compound Name8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene
PubChem CID174474901
Molecular FormulaC18H14BrNO2
Molecular Weight356.22 g/mol
Exact Mass355.02
IUPAC Name8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene
SMILESO=[N+]([O-])c1cc(Br)cc2ccc3c(c12)CCC1=C3C=CCC1
InChIInChI=1S/C18H14BrNO2/c19-13-9-12-6-7-15-14-4-2-1-3-11(14)5-8-16(15)18(12)17(10-13)20(21)22/h2,4,6-7,9-10H,1,3,5,8H2
InChIKeyQJLRNFOOQNGJQI-UHFFFAOYSA-N
XLogP5.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.22
LogP ≤ 55.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene?
The IUPAC name of 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene (CID 174474901) is 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene.
What is the SMILES notation for 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene?
The canonical SMILES for 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene is O=[N+]([O-])c1cc(Br)cc2ccc3c(c12)CCC1=C3C=CCC1.
What is the InChIKey of 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene?
The InChIKey is QJLRNFOOQNGJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO2/c19-13-9-12-6-7-15-14-4-2-1-3-11(14)5-8-16(15)18(12)17(10-13)20(21)22/h2,4,6-7,9-10H,1,3,5,8H2.
What are the key properties of 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene?
8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene has a molecular weight of 356.22 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene is sourced from PubChem (CID 174474901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).