N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide

C7H9N3O2 — CID 173354686

IUPACN-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide
SMILESCC(O)=C(C#N)C(=O)NN1CC1
InChIInChI=1S/C7H9N3O2/c1-5(11)6(4-8)7(12)9-10-2-3-10/h11H,2-3H2,1H3,(H,9,12)
InChIKeyJUFQXTOHXWVKPF-UHFFFAOYSA-N
MW167.17 g/mol
LogP-0.31
Rot. Bonds2

About N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide

N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide (PubChem CID 173354686) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide.

Molecular Properties

Compound NameN-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide
PubChem CID173354686
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC NameN-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide
SMILESCC(O)=C(C#N)C(=O)NN1CC1
InChIInChI=1S/C7H9N3O2/c1-5(11)6(4-8)7(12)9-10-2-3-10/h11H,2-3H2,1H3,(H,9,12)
InChIKeyJUFQXTOHXWVKPF-UHFFFAOYSA-N
XLogP-0.31
TPSA76.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-hydroxy-N-(2-piperidin-1-ylethyl)but-2-enamide
CID 67840638
(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
1-cyano-N-(4-methylpiperazin-1-yl)cyclopropane-1-carboxamide
CID 83017101
(Z)-N-(2-bromophenyl)-2-cyano-3-hydroxybut-2-enamide
CID 54677686
(Z)-N-(2-chlorophenyl)-2-cyano-3-hydroxybut-2-enamide
CID 54683944
2-piperidin-1-ylethyl (Z)-2-cyano-3-hydroxybut-2-enoate
CID 67841663
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
2-cyano-N-(4-methylpiperazin-1-yl)acetamide
CID 3643961
(Z)-2-cyano-3-hydroxy-N-(2-hydroxy-2-phenylethyl)but-2-enamide
CID 67841585
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
2-cyano-3-hydroxy-N-(2-phenylpropyl)but-2-enamide
CID 67839967

Frequently Asked Questions

What is the IUPAC name of N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide?
The IUPAC name of N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide (CID 173354686) is N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide.
What is the SMILES notation for N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide?
The canonical SMILES for N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide is CC(O)=C(C#N)C(=O)NN1CC1.
What is the InChIKey of N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide?
The InChIKey is JUFQXTOHXWVKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-5(11)6(4-8)7(12)9-10-2-3-10/h11H,2-3H2,1H3,(H,9,12).
What are the key properties of N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide?
N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide has a molecular weight of 167.17 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aziridin-1-yl)-2-cyano-3-hydroxybut-2-enamide is sourced from PubChem (CID 173354686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).