3,3-dicyano-2-methyl-N-propylpropanamide

C9H13N3O — CID 123543339

IUPAC3,3-dicyano-2-methyl-N-propylpropanamide
SMILESCCCNC(=O)C(C)C(C#N)C#N
InChIInChI=1S/C9H13N3O/c1-3-4-12-9(13)7(2)8(5-10)6-11/h7-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyRHXJQAODNIHTED-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.81
Rot. Bonds4

About 3,3-dicyano-2-methyl-N-propylpropanamide

3,3-dicyano-2-methyl-N-propylpropanamide (PubChem CID 123543339) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3,3-dicyano-2-methyl-N-propylpropanamide.

Molecular Properties

Compound Name3,3-dicyano-2-methyl-N-propylpropanamide
PubChem CID123543339
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3,3-dicyano-2-methyl-N-propylpropanamide
SMILESCCCNC(=O)C(C)C(C#N)C#N
InChIInChI=1S/C9H13N3O/c1-3-4-12-9(13)7(2)8(5-10)6-11/h7-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyRHXJQAODNIHTED-UHFFFAOYSA-N
XLogP0.81
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-propylbutanamide
CID 82111211
2-(2-cyanopropylamino)-N-propylpropanamide
CID 61477003
2-iodo-N-propylpropanamide
CID 64787589
2,3-dihydroxy-N,N'-dipropylbutanediamide
CID 13226339
(E)-4-cyano-2-methyl-N-propylpent-2-enamide
CID 140554466
2-amino-N-propylpropanamide;ethane
CID 142837247
N-methylacetamide;N-propylacetamide
CID 160752156
methane;3-methylbutan-2-one;2-methyl-N-propylpropanamide
CID 159729828
2-methylsulfanyl-N-propylpropanamide
CID 131085433
2-methyl-N-[1-oxo-1-(propylamino)propan-2-yl]propanamide
CID 60659584
2-cyano-N-ethylpropanamide
CID 23199183
2-cyano-3-(4-propan-2-ylphenyl)-N-propylpropanamide
CID 112510646

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyano-2-methyl-N-propylpropanamide?
The IUPAC name of 3,3-dicyano-2-methyl-N-propylpropanamide (CID 123543339) is 3,3-dicyano-2-methyl-N-propylpropanamide.
What is the SMILES notation for 3,3-dicyano-2-methyl-N-propylpropanamide?
The canonical SMILES for 3,3-dicyano-2-methyl-N-propylpropanamide is CCCNC(=O)C(C)C(C#N)C#N.
What is the InChIKey of 3,3-dicyano-2-methyl-N-propylpropanamide?
The InChIKey is RHXJQAODNIHTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-4-12-9(13)7(2)8(5-10)6-11/h7-8H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3,3-dicyano-2-methyl-N-propylpropanamide?
3,3-dicyano-2-methyl-N-propylpropanamide has a molecular weight of 179.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyano-2-methyl-N-propylpropanamide is sourced from PubChem (CID 123543339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).