1-[4-(4-azidobut-1-enyl)phenyl]ethanone

C12H13N3O — CID 170485177

IUPAC1-[4-(4-azidobut-1-enyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCN=[N+]=[N-])cc1
InChIInChI=1S/C12H13N3O/c1-10(16)12-7-5-11(6-8-12)4-2-3-9-14-15-13/h2,4-8H,3,9H2,1H3
InChIKeyIQOUZGQZZFTJGN-UHFFFAOYSA-N
MW215.26 g/mol
LogP3.60
Rot. Bonds5

About 1-[4-(4-azidobut-1-enyl)phenyl]ethanone

1-[4-(4-azidobut-1-enyl)phenyl]ethanone (PubChem CID 170485177) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-[4-(4-azidobut-1-enyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-azidobut-1-enyl)phenyl]ethanone
PubChem CID170485177
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-[4-(4-azidobut-1-enyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCN=[N+]=[N-])cc1
InChIInChI=1S/C12H13N3O/c1-10(16)12-7-5-11(6-8-12)4-2-3-9-14-15-13/h2,4-8H,3,9H2,1H3
InChIKeyIQOUZGQZZFTJGN-UHFFFAOYSA-N
XLogP3.60
TPSA65.83 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 ≤ 53.60
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

1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
tert-butyl 4-(4-azidobut-1-enyl)benzoate
CID 170486181
1-[4-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486101
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
CID 170486264
1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
CID 170485579
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
1-[4-(3-hydroxyprop-1-enyl)phenyl]ethanone
CID 135007292
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone
CID 170485367
methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-azidobut-1-enyl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-azidobut-1-enyl)phenyl]ethanone (CID 170485177) is 1-[4-(4-azidobut-1-enyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-azidobut-1-enyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-azidobut-1-enyl)phenyl]ethanone is CC(=O)c1ccc(C=CCCN=[N+]=[N-])cc1.
What is the InChIKey of 1-[4-(4-azidobut-1-enyl)phenyl]ethanone?
The InChIKey is IQOUZGQZZFTJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-10(16)12-7-5-11(6-8-12)4-2-3-9-14-15-13/h2,4-8H,3,9H2,1H3.
What are the key properties of 1-[4-(4-azidobut-1-enyl)phenyl]ethanone?
1-[4-(4-azidobut-1-enyl)phenyl]ethanone has a molecular weight of 215.26 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-azidobut-1-enyl)phenyl]ethanone is sourced from PubChem (CID 170485177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).