bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene

C20H7Cl12NO2 — CID 57354038

IUPACbis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene
SMILESClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl.ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl.O=[N+]([O-])c1ccc2ccccc2c1
InChIInChI=1S/C10H7NO2.2C5Cl6/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;2*6-1-2(7)4(9)5(10,11)3(1)8/h1-7H;;
InChIKeyTWYBVQUMXIGJKF-UHFFFAOYSA-N
MW718.72 g/mol
LogP11.85
Rot. Bonds1

About bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene

bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene (PubChem CID 57354038) has the molecular formula C20H7Cl12NO2 and a molecular weight of 718.72 g/mol. Its IUPAC name is bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene.

Molecular Properties

Compound Namebis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene
PubChem CID57354038
Molecular FormulaC20H7Cl12NO2
Molecular Weight718.72 g/mol
Exact Mass712.67
IUPAC Namebis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene
SMILESClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl.ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl.O=[N+]([O-])c1ccc2ccccc2c1
InChIInChI=1S/C10H7NO2.2C5Cl6/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;2*6-1-2(7)4(9)5(10,11)3(1)8/h1-7H;;
InChIKeyTWYBVQUMXIGJKF-UHFFFAOYSA-N
XLogP11.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.72
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3090496
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CID 160761253

Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene?
The IUPAC name of bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene (CID 57354038) is bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene.
What is the SMILES notation for bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene?
The canonical SMILES for bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene is ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl.ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl.O=[N+]([O-])c1ccc2ccccc2c1.
What is the InChIKey of bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene?
The InChIKey is TWYBVQUMXIGJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2.2C5Cl6/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;2*6-1-2(7)4(9)5(10,11)3(1)8/h1-7H;;.
What are the key properties of bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene?
bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene has a molecular weight of 718.72 g/mol, XLogP of 11.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene is sourced from PubChem (CID 57354038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).