(1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile

C20H21NO — CID 102578175

IUPAC(1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile
SMILESCC/C(=C1/C[C@]2(C#N)C[C@H]1C(=C(C)C)C2=O)c1ccccc1
InChIInChI=1S/C20H21NO/c1-4-15(14-8-6-5-7-9-14)16-10-20(12-21)11-17(16)18(13(2)3)19(20)22/h5-9,17H,4,10-11H2,1-3H3/b16-15+/t17-,20-/m1/s1
InChIKeyCQFPFYJCXFKMJT-KVAHRTBWSA-N
MW291.39 g/mol
LogP4.69
Rot. Bonds2

About (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile

(1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile (PubChem CID 102578175) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile.

Molecular Properties

Compound Name(1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile
PubChem CID102578175
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name(1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile
SMILESCC/C(=C1/C[C@]2(C#N)C[C@H]1C(=C(C)C)C2=O)c1ccccc1
InChIInChI=1S/C20H21NO/c1-4-15(14-8-6-5-7-9-14)16-10-20(12-21)11-17(16)18(13(2)3)19(20)22/h5-9,17H,4,10-11H2,1-3H3/b16-15+/t17-,20-/m1/s1
InChIKeyCQFPFYJCXFKMJT-KVAHRTBWSA-N
XLogP4.69
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile?
The IUPAC name of (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile (CID 102578175) is (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile.
What is the SMILES notation for (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile?
The canonical SMILES for (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile is CC/C(=C1/C[C@]2(C#N)C[C@H]1C(=C(C)C)C2=O)c1ccccc1.
What is the InChIKey of (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile?
The InChIKey is CQFPFYJCXFKMJT-KVAHRTBWSA-N. The full InChI is InChI=1S/C20H21NO/c1-4-15(14-8-6-5-7-9-14)16-10-20(12-21)11-17(16)18(13(2)3)19(20)22/h5-9,17H,4,10-11H2,1-3H3/b16-15+/t17-,20-/m1/s1.
What are the key properties of (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile?
(1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile has a molecular weight of 291.39 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5E)-2-oxo-5-(1-phenylpropylidene)-3-propan-2-ylidenebicyclo[2.2.1]heptane-1-carbonitrile is sourced from PubChem (CID 102578175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).