2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile

C22H15N3O3 — CID 102396675

IUPAC2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2OC[C@H]1[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H15N3O3/c23-11-14(12-24)21-16-8-4-5-9-19(16)28-13-18(21)17-10-20(26)25(22(17)27)15-6-2-1-3-7-15/h1-9,17-18H,10,13H2/t17-,18+/m1/s1
InChIKeyNFDGRDZVMXFABQ-MSOLQXFVSA-N
MW369.38 g/mol
LogP3.08
Rot. Bonds2

About 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile

2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile (PubChem CID 102396675) has the molecular formula C22H15N3O3 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile
PubChem CID102396675
Molecular FormulaC22H15N3O3
Molecular Weight369.38 g/mol
Exact Mass369.11
IUPAC Name2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2OC[C@H]1[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H15N3O3/c23-11-14(12-24)21-16-8-4-5-9-19(16)28-13-18(21)17-10-20(26)25(22(17)27)15-6-2-1-3-7-15/h1-9,17-18H,10,13H2/t17-,18+/m1/s1
InChIKeyNFDGRDZVMXFABQ-MSOLQXFVSA-N
XLogP3.08
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile (CID 102396675) is 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile is N#CC(C#N)=C1c2ccccc2OC[C@H]1[C@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile?
The InChIKey is NFDGRDZVMXFABQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H15N3O3/c23-11-14(12-24)21-16-8-4-5-9-19(16)28-13-18(21)17-10-20(26)25(22(17)27)15-6-2-1-3-7-15/h1-9,17-18H,10,13H2/t17-,18+/m1/s1.
What are the key properties of 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile?
2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile has a molecular weight of 369.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2,3-dihydrochromen-4-ylidene]propanedinitrile is sourced from PubChem (CID 102396675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).