4-(3-oxopyrazolidin-1-yl)benzonitrile

C10H9N3O — CID 117280776

IUPAC4-(3-oxopyrazolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(=O)N2)cc1
InChIInChI=1S/C10H9N3O/c11-7-8-1-3-9(4-2-8)13-6-5-10(14)12-13/h1-4H,5-6H2,(H,12,14)
InChIKeyRGJNDCGKVVCZBE-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.80
Rot. Bonds1

About 4-(3-oxopyrazolidin-1-yl)benzonitrile

4-(3-oxopyrazolidin-1-yl)benzonitrile (PubChem CID 117280776) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-(3-oxopyrazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxopyrazolidin-1-yl)benzonitrile
PubChem CID117280776
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name4-(3-oxopyrazolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(=O)N2)cc1
InChIInChI=1S/C10H9N3O/c11-7-8-1-3-9(4-2-8)13-6-5-10(14)12-13/h1-4H,5-6H2,(H,12,14)
InChIKeyRGJNDCGKVVCZBE-UHFFFAOYSA-N
XLogP0.80
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxopyrazolidin-1-yl)benzonitrile?
The IUPAC name of 4-(3-oxopyrazolidin-1-yl)benzonitrile (CID 117280776) is 4-(3-oxopyrazolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-oxopyrazolidin-1-yl)benzonitrile?
The canonical SMILES for 4-(3-oxopyrazolidin-1-yl)benzonitrile is N#Cc1ccc(N2CCC(=O)N2)cc1.
What is the InChIKey of 4-(3-oxopyrazolidin-1-yl)benzonitrile?
The InChIKey is RGJNDCGKVVCZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c11-7-8-1-3-9(4-2-8)13-6-5-10(14)12-13/h1-4H,5-6H2,(H,12,14).
What are the key properties of 4-(3-oxopyrazolidin-1-yl)benzonitrile?
4-(3-oxopyrazolidin-1-yl)benzonitrile has a molecular weight of 187.20 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxopyrazolidin-1-yl)benzonitrile is sourced from PubChem (CID 117280776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).