(1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile

C12H11NO — CID 11961766

IUPAC(1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccco2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H11NO/c13-7-10-8-3-4-9(6-8)12(10)11-2-1-5-14-11/h1-5,8-10,12H,6H2/t8-,9+,10+,12-/m0/s1
InChIKeyGYMZXDANKQEGMK-XNDJQWLSSA-N
MW185.23 g/mol
LogP2.71
Rot. Bonds1

About (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile

(1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 11961766) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID11961766
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name(1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESN#C[C@H]1[C@@H](c2ccco2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H11NO/c13-7-10-8-3-4-9(6-8)12(10)11-2-1-5-14-11/h1-5,8-10,12H,6H2/t8-,9+,10+,12-/m0/s1
InChIKeyGYMZXDANKQEGMK-XNDJQWLSSA-N
XLogP2.71
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 73154357
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 72796024
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54772496
N-benzyl-3-(furan-2-yl)bicyclo[2.2.1]hept-5-en-2-amine
CID 54772514
(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713
2-(furan-2-yl)oxane-3-carbonitrile
CID 11052195
(3R,5R)-3-(furan-2-yl)-2-phenyl-1,2-oxazolidine-5-carbonitrile
CID 102077139
(1S,2S,3R,4R)-3-(furan-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 102059336
2-[(1R,3S,4S)-2-thiabicyclo[2.2.2]oct-5-en-3-yl]furan
CID 14900864
2-(furan-2-yl)cyclobutane-1-carboxylic acid
CID 81009452
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035
2,4-bis(furan-2-yl)cyclobutane-1,3-dicarboxylic acid
CID 137370721

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 11961766) is (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile is N#C[C@H]1[C@@H](c2ccco2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is GYMZXDANKQEGMK-XNDJQWLSSA-N. The full InChI is InChI=1S/C12H11NO/c13-7-10-8-3-4-9(6-8)12(10)11-2-1-5-14-11/h1-5,8-10,12H,6H2/t8-,9+,10+,12-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile?
(1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 11961766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).