1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone

C12H15N3O4 — CID 137418489

IUPAC1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(N=[N+]=[N-])OCCO)c1
InChIInChI=1S/C12H15N3O4/c1-9(17)10-3-2-4-11(7-10)19-8-12(14-15-13)18-6-5-16/h2-4,7,12,16H,5-6,8H2,1H3
InChIKeyAYVIEGOVJHNARZ-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.91
Rot. Bonds8

About 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone

1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone (PubChem CID 137418489) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
PubChem CID137418489
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(N=[N+]=[N-])OCCO)c1
InChIInChI=1S/C12H15N3O4/c1-9(17)10-3-2-4-11(7-10)19-8-12(14-15-13)18-6-5-16/h2-4,7,12,16H,5-6,8H2,1H3
InChIKeyAYVIEGOVJHNARZ-UHFFFAOYSA-N
XLogP1.91
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid
CID 59771771
N-(2-aminoethyl)-3-(2-azido-2-ethoxyethoxy)benzamide
CID 90399776
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide
CID 164792384
1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
CID 166770573
1-[3-(3-bromo-2-methylpropoxy)phenyl]ethanone
CID 64996193
1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115881899
3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048686
1-(3-henicosoxyphenyl)ethanone
CID 23127401
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone (CID 137418489) is 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone is CC(=O)c1cccc(OCC(N=[N+]=[N-])OCCO)c1.
What is the InChIKey of 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone?
The InChIKey is AYVIEGOVJHNARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-9(17)10-3-2-4-11(7-10)19-8-12(14-15-13)18-6-5-16/h2-4,7,12,16H,5-6,8H2,1H3.
What are the key properties of 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone?
1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone has a molecular weight of 265.27 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 137418489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).