(1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile

C9H12N2 — CID 15293338

IUPAC(1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile
SMILESN#C[C@H]1[C@H]2C[C@H]3C[C@@H]1N(C3)C2
InChIInChI=1S/C9H12N2/c10-3-8-7-1-6-2-9(8)11(4-6)5-7/h6-9H,1-2,4-5H2/t6-,7-,8-,9-/m0/s1
InChIKeyBAIOZIDJWYMNJS-JBDRJPRFSA-N
MW148.21 g/mol
LogP0.85
Rot. Bonds

About (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile

(1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile (PubChem CID 15293338) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile.

Molecular Properties

Compound Name(1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile
PubChem CID15293338
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile
SMILESN#C[C@H]1[C@H]2C[C@H]3C[C@@H]1N(C3)C2
InChIInChI=1S/C9H12N2/c10-3-8-7-1-6-2-9(8)11(4-6)5-7/h6-9H,1-2,4-5H2/t6-,7-,8-,9-/m0/s1
InChIKeyBAIOZIDJWYMNJS-JBDRJPRFSA-N
XLogP0.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile?
The IUPAC name of (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile (CID 15293338) is (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile.
What is the SMILES notation for (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile?
The canonical SMILES for (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile is N#C[C@H]1[C@H]2C[C@H]3C[C@@H]1N(C3)C2.
What is the InChIKey of (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile?
The InChIKey is BAIOZIDJWYMNJS-JBDRJPRFSA-N. The full InChI is InChI=1S/C9H12N2/c10-3-8-7-1-6-2-9(8)11(4-6)5-7/h6-9H,1-2,4-5H2/t6-,7-,8-,9-/m0/s1.
What are the key properties of (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile?
(1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile has a molecular weight of 148.21 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile is sourced from PubChem (CID 15293338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).