2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide

C13H12ClN3O — CID 116675249

IUPAC2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1C#N)=C1CNC1
InChIInChI=1S/C13H12ClN3O/c1-8(10-6-16-7-10)13(18)17-12-4-11(14)3-2-9(12)5-15/h2-4,16H,6-7H2,1H3,(H,17,18)
InChIKeySBOZQNDLDRXVLZ-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.07
Rot. Bonds2

About 2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide

2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide (PubChem CID 116675249) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide
PubChem CID116675249
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1C#N)=C1CNC1
InChIInChI=1S/C13H12ClN3O/c1-8(10-6-16-7-10)13(18)17-12-4-11(14)3-2-9(12)5-15/h2-4,16H,6-7H2,1H3,(H,17,18)
InChIKeySBOZQNDLDRXVLZ-UHFFFAOYSA-N
XLogP2.07
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide
CID 116678968
4-amino-N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 114285571
2-(azetidin-3-yl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64616779
N-(5-chloro-2-cyanophenyl)-4-fluorobenzamide
CID 60628744
N-(5-chloro-2-cyanophenyl)-4-methylbenzamide
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CID 114422973
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
N-(5-chloro-2-cyanophenyl)pyrrolidine-1-carboxamide
CID 78954514
(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide
CID 61156530
N-(5-chloro-2-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 18588711
2,6-dichloro-N-(5-chloro-2-cyanophenyl)benzamide
CID 60628736
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide (CID 116675249) is 2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide is CC(C(=O)Nc1cc(Cl)ccc1C#N)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide?
The InChIKey is SBOZQNDLDRXVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-8(10-6-16-7-10)13(18)17-12-4-11(14)3-2-9(12)5-15/h2-4,16H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide?
2-(azetidin-3-ylidene)-N-(5-chloro-2-cyanophenyl)propanamide has a molecular weight of 261.71 g/mol, XLogP of 2.07, 2 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-(5-chloro-2-cyanophenyl)propanamide is sourced from PubChem (CID 116675249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).