2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide

C14H11N3O2 — CID 10198927

IUPAC2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide
SMILESN#Cc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
InChIInChI=1S/C14H11N3O2/c15-7-9-1-5-11(6-2-9)17-14(19)12(8-16)13(18)10-3-4-10/h1-2,5-6,10,12H,3-4H2,(H,17,19)
InChIKeyGSSLQBZZKKOMAF-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.62
Rot. Bonds4

About 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide

2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide (PubChem CID 10198927) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide
PubChem CID10198927
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide
SMILESN#Cc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1
InChIInChI=1S/C14H11N3O2/c15-7-9-1-5-11(6-2-9)17-14(19)12(8-16)13(18)10-3-4-10/h1-2,5-6,10,12H,3-4H2,(H,17,19)
InChIKeyGSSLQBZZKKOMAF-UHFFFAOYSA-N
XLogP1.62
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide?
The IUPAC name of 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide (CID 10198927) is 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide.
What is the SMILES notation for 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide?
The canonical SMILES for 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide is N#Cc1ccc(NC(=O)C(C#N)C(=O)C2CC2)cc1.
What is the InChIKey of 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide?
The InChIKey is GSSLQBZZKKOMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-7-9-1-5-11(6-2-9)17-14(19)12(8-16)13(18)10-3-4-10/h1-2,5-6,10,12H,3-4H2,(H,17,19).
What are the key properties of 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide?
2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide has a molecular weight of 253.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-cyanophenyl)-3-cyclopropyl-3-oxopropanamide is sourced from PubChem (CID 10198927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).