(3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone

C12H14N4O — CID 121200689

IUPAC(3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CC(N=[N+]=[N-])C2)cc1
InChIInChI=1S/C12H14N4O/c1-2-9-3-5-10(6-4-9)12(17)16-7-11(8-16)14-15-13/h3-6,11H,2,7-8H2,1H3
InChIKeyZSIOKZMAKFXSHN-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.38
Rot. Bonds3

About (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone

(3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone (PubChem CID 121200689) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name(3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone
PubChem CID121200689
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name(3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CC(N=[N+]=[N-])C2)cc1
InChIInChI=1S/C12H14N4O/c1-2-9-3-5-10(6-4-9)12(17)16-7-11(8-16)14-15-13/h3-6,11H,2,7-8H2,1H3
InChIKeyZSIOKZMAKFXSHN-UHFFFAOYSA-N
XLogP2.38
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-ethylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681101
[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-ethylphenyl)methanone
CID 121451763
[4-(difluoromethyl)piperidin-1-yl]-(4-ethylphenyl)methanone
CID 118929982
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
CID 43596222
4-ethylbenzoyl azide
CID 43307154
(4-ethylphenyl)-[4-(propylamino)piperidin-1-yl]methanone
CID 60819285
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
1-[2-(4-ethylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 144801834
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397

Frequently Asked Questions

What is the IUPAC name of (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone?
The IUPAC name of (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone (CID 121200689) is (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone.
What is the SMILES notation for (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone?
The canonical SMILES for (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CC(N=[N+]=[N-])C2)cc1.
What is the InChIKey of (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone?
The InChIKey is ZSIOKZMAKFXSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-2-9-3-5-10(6-4-9)12(17)16-7-11(8-16)14-15-13/h3-6,11H,2,7-8H2,1H3.
What are the key properties of (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone?
(3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone has a molecular weight of 230.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone is sourced from PubChem (CID 121200689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).