6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene

C20H10Br2N2O4 — CID 168836213

IUPAC6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene
SMILESO=[N+]([O-])c1ccc2cc(Br)ccc2c1-c1c([N+](=O)[O-])ccc2cc(Br)ccc12
InChIInChI=1S/C20H10Br2N2O4/c21-13-3-5-15-11(9-13)1-7-17(23(25)26)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24(27)28/h1-10H
InChIKeyHZICKXFEXHMTIK-UHFFFAOYSA-N
MW502.12 g/mol
LogP7.00
Rot. Bonds3

About 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene

6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene (PubChem CID 168836213) has the molecular formula C20H10Br2N2O4 and a molecular weight of 502.12 g/mol. Its IUPAC name is 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene.

Molecular Properties

Compound Name6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene
PubChem CID168836213
Molecular FormulaC20H10Br2N2O4
Molecular Weight502.12 g/mol
Exact Mass499.90
IUPAC Name6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene
SMILESO=[N+]([O-])c1ccc2cc(Br)ccc2c1-c1c([N+](=O)[O-])ccc2cc(Br)ccc12
InChIInChI=1S/C20H10Br2N2O4/c21-13-3-5-15-11(9-13)1-7-17(23(25)26)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24(27)28/h1-10H
InChIKeyHZICKXFEXHMTIK-UHFFFAOYSA-N
XLogP7.00
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.12
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 826291
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CID 142334328

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene?
The IUPAC name of 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene (CID 168836213) is 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene.
What is the SMILES notation for 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene?
The canonical SMILES for 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene is O=[N+]([O-])c1ccc2cc(Br)ccc2c1-c1c([N+](=O)[O-])ccc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene?
The InChIKey is HZICKXFEXHMTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2N2O4/c21-13-3-5-15-11(9-13)1-7-17(23(25)26)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24(27)28/h1-10H.
What are the key properties of 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene?
6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene has a molecular weight of 502.12 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene is sourced from PubChem (CID 168836213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).