4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile

C20H17NO2 — CID 59787802

IUPAC4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile
SMILESCC(=O)C1C(=O)CC[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H17NO2/c1-13(22)20-18(10-11-19(20)23)17-8-6-16(7-9-17)15-4-2-14(12-21)3-5-15/h2-9,18,20H,10-11H2,1H3/t18-,20?/m1/s1
InChIKeyOSGFBFXGTUKEEC-QSVWIEALSA-N
MW303.36 g/mol
LogP3.88
Rot. Bonds3

About 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile

4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile (PubChem CID 59787802) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile
PubChem CID59787802
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile
SMILESCC(=O)C1C(=O)CC[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H17NO2/c1-13(22)20-18(10-11-19(20)23)17-8-6-16(7-9-17)15-4-2-14(12-21)3-5-15/h2-9,18,20H,10-11H2,1H3/t18-,20?/m1/s1
InChIKeyOSGFBFXGTUKEEC-QSVWIEALSA-N
XLogP3.88
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile (CID 59787802) is 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile is CC(=O)C1C(=O)CC[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile?
The InChIKey is OSGFBFXGTUKEEC-QSVWIEALSA-N. The full InChI is InChI=1S/C20H17NO2/c1-13(22)20-18(10-11-19(20)23)17-8-6-16(7-9-17)15-4-2-14(12-21)3-5-15/h2-9,18,20H,10-11H2,1H3/t18-,20?/m1/s1.
What are the key properties of 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile?
4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile has a molecular weight of 303.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-2-acetyl-3-oxocyclopentyl]phenyl]benzonitrile is sourced from PubChem (CID 59787802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).