4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile

C13H14N2O3 — CID 106669906

IUPAC4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CC(O)C(O)C1
InChIInChI=1S/C13H14N2O3/c1-8(16)10-3-2-9(5-14)4-11(10)15-6-12(17)13(18)7-15/h2-4,12-13,17-18H,6-7H2,1H3
InChIKeyWZWJCPSHYYBFAW-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.30
Rot. Bonds2

About 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile

4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile (PubChem CID 106669906) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
PubChem CID106669906
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CC(O)C(O)C1
InChIInChI=1S/C13H14N2O3/c1-8(16)10-3-2-9(5-14)4-11(10)15-6-12(17)13(18)7-15/h2-4,12-13,17-18H,6-7H2,1H3
InChIKeyWZWJCPSHYYBFAW-UHFFFAOYSA-N
XLogP0.30
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-cyano-2-pyrrolidin-1-ylbenzoic acid
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4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
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4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile
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4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile (CID 106669906) is 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile is CC(=O)c1ccc(C#N)cc1N1CC(O)C(O)C1.
What is the InChIKey of 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile?
The InChIKey is WZWJCPSHYYBFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(16)10-3-2-9(5-14)4-11(10)15-6-12(17)13(18)7-15/h2-4,12-13,17-18H,6-7H2,1H3.
What are the key properties of 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile?
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile has a molecular weight of 246.27 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 106669906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).