[(1S)-1-azido-2-but-2-ynoxyethyl]benzene

C12H13N3O — CID 42611443

IUPAC[(1S)-1-azido-2-but-2-ynoxyethyl]benzene
SMILESCC#CCOC[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H13N3O/c1-2-3-9-16-10-12(14-15-13)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyKFHYPKSJEWCIMK-GFCCVEGCSA-N
MW215.26 g/mol
LogP3.08
Rot. Bonds5

About [(1S)-1-azido-2-but-2-ynoxyethyl]benzene

[(1S)-1-azido-2-but-2-ynoxyethyl]benzene (PubChem CID 42611443) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is [(1S)-1-azido-2-but-2-ynoxyethyl]benzene.

Molecular Properties

Compound Name[(1S)-1-azido-2-but-2-ynoxyethyl]benzene
PubChem CID42611443
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name[(1S)-1-azido-2-but-2-ynoxyethyl]benzene
SMILESCC#CCOC[C@@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H13N3O/c1-2-3-9-16-10-12(14-15-13)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1H3/t12-/m1/s1
InChIKeyKFHYPKSJEWCIMK-GFCCVEGCSA-N
XLogP3.08
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
(1-azido-2-chloroethyl)benzene
CID 13032303
4-azido-4-phenylbutanenitrile
CID 150477544
[azido(fluoro)methyl]benzene
CID 123240072
[(2S,3S)-3-azidobutan-2-yl]benzene
CID 131049282
azido(phenyl)methanol
CID 59611949
[azido(phenyl)methyl]benzene;molecular hydrogen
CID 167689776
but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate
CID 130211286
[(1R,2R)-1,2-diazidopropyl]benzene
CID 153288330
prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate
CID 162407540
1-[(1R)-1-azidopropyl]-3-methylbenzene
CID 130543467
1-azidoethylbenzene;rutherfordium
CID 164682977

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-azido-2-but-2-ynoxyethyl]benzene?
The IUPAC name of [(1S)-1-azido-2-but-2-ynoxyethyl]benzene (CID 42611443) is [(1S)-1-azido-2-but-2-ynoxyethyl]benzene.
What is the SMILES notation for [(1S)-1-azido-2-but-2-ynoxyethyl]benzene?
The canonical SMILES for [(1S)-1-azido-2-but-2-ynoxyethyl]benzene is CC#CCOC[C@@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of [(1S)-1-azido-2-but-2-ynoxyethyl]benzene?
The InChIKey is KFHYPKSJEWCIMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13N3O/c1-2-3-9-16-10-12(14-15-13)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of [(1S)-1-azido-2-but-2-ynoxyethyl]benzene?
[(1S)-1-azido-2-but-2-ynoxyethyl]benzene has a molecular weight of 215.26 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-azido-2-but-2-ynoxyethyl]benzene is sourced from PubChem (CID 42611443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).