N,4-dicyano-2-(2-cyanoethyl)butanamide

C9H10N4O — CID 87659601

IUPACN,4-dicyano-2-(2-cyanoethyl)butanamide
SMILESN#CCCC(CCC#N)C(=O)NC#N
InChIInChI=1S/C9H10N4O/c10-5-1-3-8(4-2-6-11)9(14)13-7-12/h8H,1-4H2,(H,13,14)
InChIKeyLJHMESXHCNKQTP-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.81
Rot. Bonds5

About N,4-dicyano-2-(2-cyanoethyl)butanamide

N,4-dicyano-2-(2-cyanoethyl)butanamide (PubChem CID 87659601) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is N,4-dicyano-2-(2-cyanoethyl)butanamide.

Molecular Properties

Compound NameN,4-dicyano-2-(2-cyanoethyl)butanamide
PubChem CID87659601
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC NameN,4-dicyano-2-(2-cyanoethyl)butanamide
SMILESN#CCCC(CCC#N)C(=O)NC#N
InChIInChI=1S/C9H10N4O/c10-5-1-3-8(4-2-6-11)9(14)13-7-12/h8H,1-4H2,(H,13,14)
InChIKeyLJHMESXHCNKQTP-UHFFFAOYSA-N
XLogP0.81
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-cyano-2-pentylheptanamide
CID 138478064
2-amino-N-cyanopentanamide
CID 79195129
2-amino-N-cyanopropanamide
CID 79205051
N-cyano-2-methyl-3-methylsulfanylpropanamide
CID 130485966
4-methyl-5-oxohexanenitrile
CID 11564477
N-cyano-2-(methylamino)propanamide
CID 79203267
2-amino-5-cyano-N,3-dimethylpentanamide
CID 174428654
(2S)-2-amino-N-cyano-4-methylsulfanylbutanamide
CID 79193616
2-(aminomethyl)-N-cyano-3-methylbutanamide
CID 79193980
4-(4-methylbenzoyl)heptanedinitrile
CID 56927243
N-(4-cyano-2-methylbutyl)acetamide
CID 122547945
N-(2-cyanoethyl)-2-ethylhexanamide
CID 62666386

Frequently Asked Questions

What is the IUPAC name of N,4-dicyano-2-(2-cyanoethyl)butanamide?
The IUPAC name of N,4-dicyano-2-(2-cyanoethyl)butanamide (CID 87659601) is N,4-dicyano-2-(2-cyanoethyl)butanamide.
What is the SMILES notation for N,4-dicyano-2-(2-cyanoethyl)butanamide?
The canonical SMILES for N,4-dicyano-2-(2-cyanoethyl)butanamide is N#CCCC(CCC#N)C(=O)NC#N.
What is the InChIKey of N,4-dicyano-2-(2-cyanoethyl)butanamide?
The InChIKey is LJHMESXHCNKQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c10-5-1-3-8(4-2-6-11)9(14)13-7-12/h8H,1-4H2,(H,13,14).
What are the key properties of N,4-dicyano-2-(2-cyanoethyl)butanamide?
N,4-dicyano-2-(2-cyanoethyl)butanamide has a molecular weight of 190.21 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dicyano-2-(2-cyanoethyl)butanamide is sourced from PubChem (CID 87659601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).