2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide

C9H13N3O — CID 116674760

IUPAC2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide
SMILESCC(C(=O)NCCC#N)=C1CNC1
InChIInChI=1S/C9H13N3O/c1-7(8-5-11-6-8)9(13)12-4-2-3-10/h11H,2,4-6H2,1H3,(H,12,13)
InChIKeyRTAMKVBNSMRZMM-UHFFFAOYSA-N
MW179.22 g/mol
LogP-0.06
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide

2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide (PubChem CID 116674760) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide
PubChem CID116674760
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide
SMILESCC(C(=O)NCCC#N)=C1CNC1
InChIInChI=1S/C9H13N3O/c1-7(8-5-11-6-8)9(13)12-4-2-3-10/h11H,2,4-6H2,1H3,(H,12,13)
InChIKeyRTAMKVBNSMRZMM-UHFFFAOYSA-N
XLogP-0.06
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-ylidene)-N-prop-2-ynylpropanamide
CID 116674617
2-(azetidin-3-ylidene)-N-(3-hydroxybutyl)propanamide
CID 116678145
2-(azetidin-3-ylidene)-N-[3-(methylamino)-3-oxopropyl]propanamide
CID 116677546
2-(azetidin-3-ylidene)-N-[2-(diethylamino)ethyl]propanamide
CID 116674274
2-(azetidin-3-ylidene)-N-(2-sulfamoylethyl)propanamide
CID 116674896
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(azetidin-3-ylidene)propanamide
CID 106236627
2-(azetidin-3-ylidene)-N-(2-ethylbutyl)propanamide
CID 116679121
1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid
CID 107500546
2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid
CID 116678028
2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methylpentyl)propanamide
CID 107152926
2-(azetidin-3-ylidene)-N-(1H-imidazol-5-ylmethyl)propanamide
CID 116678252
1-acetamido-3-(2-cyanoethyl)urea
CID 130643239

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide (CID 116674760) is 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide is CC(C(=O)NCCC#N)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide?
The InChIKey is RTAMKVBNSMRZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7(8-5-11-6-8)9(13)12-4-2-3-10/h11H,2,4-6H2,1H3,(H,12,13).
What are the key properties of 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide?
2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide has a molecular weight of 179.22 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide is sourced from PubChem (CID 116674760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).