(3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one

C9H11Cl2NO — CID 139057123

IUPAC(3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one
SMILESO=C1NC2(Cl)C[C@H]3CC[C@@H](C2)C13Cl
InChIInChI=1S/C9H11Cl2NO/c10-8-3-5-1-2-6(4-8)9(5,11)7(13)12-8/h5-6H,1-4H2,(H,12,13)/t5-,6+,8?,9?
InChIKeyOCYTXWIAIHBPHL-HDTMMBBLSA-N
MW220.10 g/mol
LogP1.85
Rot. Bonds

About (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one

(3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one (PubChem CID 139057123) has the molecular formula C9H11Cl2NO and a molecular weight of 220.10 g/mol. Its IUPAC name is (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one.

Molecular Properties

Compound Name(3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one
PubChem CID139057123
Molecular FormulaC9H11Cl2NO
Molecular Weight220.10 g/mol
Exact Mass219.02
IUPAC Name(3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one
SMILESO=C1NC2(Cl)C[C@H]3CC[C@@H](C2)C13Cl
InChIInChI=1S/C9H11Cl2NO/c10-8-3-5-1-2-6(4-8)9(5,11)7(13)12-8/h5-6H,1-4H2,(H,12,13)/t5-,6+,8?,9?
InChIKeyOCYTXWIAIHBPHL-HDTMMBBLSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one?
The IUPAC name of (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one (CID 139057123) is (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one.
What is the SMILES notation for (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one?
The canonical SMILES for (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one is O=C1NC2(Cl)C[C@H]3CC[C@@H](C2)C13Cl.
What is the InChIKey of (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one?
The InChIKey is OCYTXWIAIHBPHL-HDTMMBBLSA-N. The full InChI is InChI=1S/C9H11Cl2NO/c10-8-3-5-1-2-6(4-8)9(5,11)7(13)12-8/h5-6H,1-4H2,(H,12,13)/t5-,6+,8?,9?.
What are the key properties of (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one?
(3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one has a molecular weight of 220.10 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1,7-dichloro-9-azatricyclo[4.3.1.03,7]decan-8-one is sourced from PubChem (CID 139057123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).