(1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane

C10H12BrCl2NO — CID 98571396

IUPAC(1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane
SMILESO=N[C@@H]1[C@H](Br)[C@@H]2C[C@@H]1[C@H]1[C@@H](Cl)[C@@H](Cl)C[C@H]21
InChIInChI=1S/C10H12BrCl2NO/c11-8-4-1-5(10(8)14-15)7-3(4)2-6(12)9(7)13/h3-10H,1-2H2/t3-,4-,5-,6+,7+,8-,9+,10+/m1/s1
InChIKeyXTPIJABDTQDDCM-UYXHWWNMSA-N
MW313.02 g/mol
LogP3.39
Rot. Bonds1

About (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane

(1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane (PubChem CID 98571396) has the molecular formula C10H12BrCl2NO and a molecular weight of 313.02 g/mol. Its IUPAC name is (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane
PubChem CID98571396
Molecular FormulaC10H12BrCl2NO
Molecular Weight313.02 g/mol
Exact Mass310.95
IUPAC Name(1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane
SMILESO=N[C@@H]1[C@H](Br)[C@@H]2C[C@@H]1[C@H]1[C@@H](Cl)[C@@H](Cl)C[C@H]21
InChIInChI=1S/C10H12BrCl2NO/c11-8-4-1-5(10(8)14-15)7-3(4)2-6(12)9(7)13/h3-10H,1-2H2/t3-,4-,5-,6+,7+,8-,9+,10+/m1/s1
InChIKeyXTPIJABDTQDDCM-UYXHWWNMSA-N
XLogP3.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.02
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

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CID 173302912
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(2R,3S,5S,6S)-3,5-dibromotricyclo[2.2.1.02,6]heptane
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(2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane (CID 98571396) is (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane is O=N[C@@H]1[C@H](Br)[C@@H]2C[C@@H]1[C@H]1[C@@H](Cl)[C@@H](Cl)C[C@H]21.
What is the InChIKey of (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane?
The InChIKey is XTPIJABDTQDDCM-UYXHWWNMSA-N. The full InChI is InChI=1S/C10H12BrCl2NO/c11-8-4-1-5(10(8)14-15)7-3(4)2-6(12)9(7)13/h3-10H,1-2H2/t3-,4-,5-,6+,7+,8-,9+,10+/m1/s1.
What are the key properties of (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane?
(1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane has a molecular weight of 313.02 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,6S,7R,8R,9S)-8-bromo-3,4-dichloro-9-nitrosotricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 98571396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).