2-cyano-N-(2-cyanobutan-2-yl)propanamide

C9H13N3O — CID 131175736

IUPAC2-cyano-N-(2-cyanobutan-2-yl)propanamide
SMILESCCC(C)(C#N)NC(=O)C(C)C#N
InChIInChI=1S/C9H13N3O/c1-4-9(3,6-11)12-8(13)7(2)5-10/h7H,4H2,1-3H3,(H,12,13)
InChIKeyVYAGTBXDKVXQTP-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.95
Rot. Bonds3

About 2-cyano-N-(2-cyanobutan-2-yl)propanamide

2-cyano-N-(2-cyanobutan-2-yl)propanamide (PubChem CID 131175736) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-cyano-N-(2-cyanobutan-2-yl)propanamide.

Molecular Properties

Compound Name2-cyano-N-(2-cyanobutan-2-yl)propanamide
PubChem CID131175736
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-cyano-N-(2-cyanobutan-2-yl)propanamide
SMILESCCC(C)(C#N)NC(=O)C(C)C#N
InChIInChI=1S/C9H13N3O/c1-4-9(3,6-11)12-8(13)7(2)5-10/h7H,4H2,1-3H3,(H,12,13)
InChIKeyVYAGTBXDKVXQTP-UHFFFAOYSA-N
XLogP0.95
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-cyanobutan-2-yl)propanamide?
The IUPAC name of 2-cyano-N-(2-cyanobutan-2-yl)propanamide (CID 131175736) is 2-cyano-N-(2-cyanobutan-2-yl)propanamide.
What is the SMILES notation for 2-cyano-N-(2-cyanobutan-2-yl)propanamide?
The canonical SMILES for 2-cyano-N-(2-cyanobutan-2-yl)propanamide is CCC(C)(C#N)NC(=O)C(C)C#N.
What is the InChIKey of 2-cyano-N-(2-cyanobutan-2-yl)propanamide?
The InChIKey is VYAGTBXDKVXQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-4-9(3,6-11)12-8(13)7(2)5-10/h7H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-cyano-N-(2-cyanobutan-2-yl)propanamide?
2-cyano-N-(2-cyanobutan-2-yl)propanamide has a molecular weight of 179.22 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-cyanobutan-2-yl)propanamide is sourced from PubChem (CID 131175736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).