(1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile

C9H11N — CID 102497052

IUPAC(1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESC[C@]1(C#N)C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C9H11N/c1-9(6-10)5-7-2-3-8(9)4-7/h2-3,7-8H,4-5H2,1H3/t7-,8-,9+/m0/s1
InChIKeyYLSRLICOTNISRM-XHNCKOQMSA-N
MW133.19 g/mol
LogP2.11
Rot. Bonds

About (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile

(1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 102497052) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID102497052
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name(1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESC[C@]1(C#N)C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C9H11N/c1-9(6-10)5-7-2-3-8(9)4-7/h2-3,7-8H,4-5H2,1H3/t7-,8-,9+/m0/s1
InChIKeyYLSRLICOTNISRM-XHNCKOQMSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)phosphane
CID 126626959
2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 12555033
[(1S,2R,4S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 15193955
2'-methylspiro[bicyclo[2.2.1]hept-2-ene-5,1'-cyclopropane]
CID 91139857
(2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate
CID 20526495
(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11861323
(1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98055767
2-aminobicyclo[2.2.1]hept-5-en-2-ol
CID 89311191
spiro[bicyclo[2.2.1]hept-2-ene-5,4'-cyclopentene]
CID 141269343
[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate
CID 134893695
5-chloro-5-propylbicyclo[2.2.1]hept-2-ene
CID 21396934
5,5-dibutylbicyclo[2.2.1]hept-2-ene
CID 21426205

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 102497052) is (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile is C[C@]1(C#N)C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is YLSRLICOTNISRM-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H11N/c1-9(6-10)5-7-2-3-8(9)4-7/h2-3,7-8H,4-5H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile?
(1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 133.19 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 102497052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).