(E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide

C11H12N2O — CID 98459403

IUPAC(E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\[C@@H]1C[C@@H]2C=C[C@@H]1C2)C(N)=O
InChIInChI=1S/C11H12N2O/c12-6-10(11(13)14)5-9-4-7-1-2-8(9)3-7/h1-2,5,7-9H,3-4H2,(H2,13,14)/b10-5+/t7-,8-,9+/m1/s1
InChIKeyIPNONMLKDJECAE-HXNNWHEPSA-N
MW188.23 g/mol
LogP1.13
Rot. Bonds2

About (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide

(E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide (PubChem CID 98459403) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide
PubChem CID98459403
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name(E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\[C@@H]1C[C@@H]2C=C[C@@H]1C2)C(N)=O
InChIInChI=1S/C11H12N2O/c12-6-10(11(13)14)5-9-4-7-1-2-8(9)3-7/h1-2,5,7-9H,3-4H2,(H2,13,14)/b10-5+/t7-,8-,9+/m1/s1
InChIKeyIPNONMLKDJECAE-HXNNWHEPSA-N
XLogP1.13
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 118065983
sodium;bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;hydride
CID 173449401
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone
CID 134893122
(E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid
CID 44607797
(2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal
CID 15103188
(E)-2-cyano-3-cyclohex-3-en-1-ylprop-2-enamide
CID 21210199
(E)-2-(2-bicyclo[2.2.1]hept-5-enyl)ethenamine
CID 89078069
(E)-2-cyanobut-2-enamide
CID 88621085
(1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene
CID 6427482
N,N'-bis[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]oxamide
CID 124764212
(Z)-2-cyano-3-hydroxyprop-2-enamide
CID 45050446
5-(2-methylhex-1-enyl)bicyclo[2.2.1]hept-2-ene
CID 54568548

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide (CID 98459403) is (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide is N#C/C(=C\[C@@H]1C[C@@H]2C=C[C@@H]1C2)C(N)=O.
What is the InChIKey of (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide?
The InChIKey is IPNONMLKDJECAE-HXNNWHEPSA-N. The full InChI is InChI=1S/C11H12N2O/c12-6-10(11(13)14)5-9-4-7-1-2-8(9)3-7/h1-2,5,7-9H,3-4H2,(H2,13,14)/b10-5+/t7-,8-,9+/m1/s1.
What are the key properties of (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide?
(E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide has a molecular weight of 188.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 98459403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).