(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile

C9H13N — CID 12754146

IUPAC(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESC[C@@]1(C#N)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H13N/c1-9(6-10)5-7-2-3-8(9)4-7/h7-8H,2-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyLCSPTWKFAMPAAU-YIZRAAEISA-N
MW135.21 g/mol
LogP2.34
Rot. Bonds

About (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile

(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 12754146) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID12754146
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESC[C@@]1(C#N)C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H13N/c1-9(6-10)5-7-2-3-8(9)4-7/h7-8H,2-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyLCSPTWKFAMPAAU-YIZRAAEISA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Norbornane-2-carbonitrile
CID 102231
Propionitrile, 3-(3-cyano-2-norbornyl)-
CID 297749
2-{Bicyclo[2.2.1]heptan-2-yl}acetonitrile
CID 260932
Bicyclo[2.2.1]heptane-2-carbonitrile, 3,5-dimethyl-
CID 113634
1,3-Dimethylbicyclo(2.2.1)heptane-2-carbonitrile
CID 121494105
Bicyclo2.2.1heptane-2-carbonitrile, 1,3-dimethyl-
CID 113633
(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 11378477
(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 10964478
1,7,7-Trimethyl-bicyclo[2.2.1]heptane-2-carbonitrile
CID 18405550
Norbornylacetonitrile
CID 21414577
(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 11126237
Bicyclo[2.2.1]heptane-2,5-dicarbonitrile
CID 15745024

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile (CID 12754146) is (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile is C[C@@]1(C#N)C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is LCSPTWKFAMPAAU-YIZRAAEISA-N. The full InChI is InChI=1S/C9H13N/c1-9(6-10)5-7-2-3-8(9)4-7/h7-8H,2-5H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile?
(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 135.21 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 12754146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).