1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one

C13H15N3O — CID 170485579

IUPAC1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(C=CCCN=[N+]=[N-])c1
InChIInChI=1S/C13H15N3O/c1-11(17)9-13-7-4-6-12(10-13)5-2-3-8-15-16-14/h2,4-7,10H,3,8-9H2,1H3
InChIKeyDJUOQIQATGTTHY-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.53
Rot. Bonds6

About 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one

1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one (PubChem CID 170485579) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
PubChem CID170485579
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(C=CCCN=[N+]=[N-])c1
InChIInChI=1S/C13H15N3O/c1-11(17)9-13-7-4-6-12(10-13)5-2-3-8-15-16-14/h2,4-7,10H,3,8-9H2,1H3
InChIKeyDJUOQIQATGTTHY-UHFFFAOYSA-N
XLogP3.53
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.53
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
1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486104
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone
CID 170485367
1-(4-azidobut-1-enyl)-3-ethoxybenzene
CID 170485187
1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene
CID 170485096
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate
CID 170477090
methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
CID 170496282
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one (CID 170485579) is 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one is CC(=O)Cc1cccc(C=CCCN=[N+]=[N-])c1.
What is the InChIKey of 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one?
The InChIKey is DJUOQIQATGTTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-11(17)9-13-7-4-6-12(10-13)5-2-3-8-15-16-14/h2,4-7,10H,3,8-9H2,1H3.
What are the key properties of 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one?
1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one has a molecular weight of 229.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one is sourced from PubChem (CID 170485579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).