(1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile

C10H11NO — CID 44608024

IUPAC(1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile
SMILESN#CC1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4O[C@H]34)[C@H]12
InChIInChI=1S/C10H11NO/c11-3-6-7-4-1-2-5(8(6)7)10-9(4)12-10/h4-10H,1-2H2/t4-,5+,6?,7-,8+,9+,10-
InChIKeyHALUYKRDDTZQTH-MPFXXULOSA-N
MW161.20 g/mol
LogP1.18
Rot. Bonds

About (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile

(1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile (PubChem CID 44608024) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile
PubChem CID44608024
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile
SMILESN#CC1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4O[C@H]34)[C@H]12
InChIInChI=1S/C10H11NO/c11-3-6-7-4-1-2-5(8(6)7)10-9(4)12-10/h4-10H,1-2H2/t4-,5+,6?,7-,8+,9+,10-
InChIKeyHALUYKRDDTZQTH-MPFXXULOSA-N
XLogP1.18
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile?
The IUPAC name of (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile (CID 44608024) is (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile.
What is the SMILES notation for (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile?
The canonical SMILES for (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile is N#CC1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4O[C@H]34)[C@H]12.
What is the InChIKey of (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile?
The InChIKey is HALUYKRDDTZQTH-MPFXXULOSA-N. The full InChI is InChI=1S/C10H11NO/c11-3-6-7-4-1-2-5(8(6)7)10-9(4)12-10/h4-10H,1-2H2/t4-,5+,6?,7-,8+,9+,10-.
What are the key properties of (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile?
(1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,6R,8S)-3-oxatetracyclo[3.3.2.02,4.06,8]decane-7-carbonitrile is sourced from PubChem (CID 44608024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).