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

C9H12N2 — CID 131849088

IUPAC(1R,5S,6S,7R)-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-/m1/s1
InChIKeyBAIOZIDJWYMNJS-LURQLKTLSA-N
MW148.21 g/mol
LogP0.85
Rot. Bonds

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

(1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile (PubChem CID 131849088) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile.

Molecular Properties

Compound Name(1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile
PubChem CID131849088
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(1R,5S,6S,7R)-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-/m1/s1
InChIKeyBAIOZIDJWYMNJS-LURQLKTLSA-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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Related Compounds

(1R,5S,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile
CID 45088204
(3R,5R)-1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile
CID 129382347
3-azatricyclo[3.3.1.03,7]nonane-9-carbonitrile
CID 22400447
(1S,5S,6R,7R)-3-azatricyclo[3.3.1.03,7]nonan-6-amine
CID 131849177
1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile;1-azatricyclo[3.3.1.13,7]decan-4-one
CID 157155640
5-methyladamantane-2-carbonitrile
CID 58192708
1-azabicyclo[2.1.1]hexane-5-carbonitrile
CID 171034821
4-(2-bicyclo[2.2.1]heptanyl)-2,6-dimethylmorpholine
CID 2846659
bicyclo[3.3.1]nonane-9-carbonitrile
CID 84649346
(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 6994024
(3-cyclopropyl-3-azabicyclo[3.1.1]heptan-2-yl)methanamine
CID 105433243
CID 166446149
CID 166446149

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile?
The IUPAC name of (1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile (CID 131849088) is (1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile.
What is the SMILES notation for (1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile?
The canonical SMILES for (1R,5S,6S,7R)-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 (1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile?
The InChIKey is BAIOZIDJWYMNJS-LURQLKTLSA-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-/m1/s1.
What are the key properties of (1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile?
(1R,5S,6S,7R)-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 (1R,5S,6S,7R)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile is sourced from PubChem (CID 131849088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).