1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one

C13H15N3O — CID 169462265

IUPAC1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(C=CCN=[N+]=[N-])cc1
InChIInChI=1S/C13H15N3O/c1-10(2)13(17)12-7-5-11(6-8-12)4-3-9-15-16-14/h3-8,10H,9H2,1-2H3
InChIKeyKSNAXGYTFCISSF-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.85
Rot. Bonds5

About 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one

1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one (PubChem CID 169462265) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one
PubChem CID169462265
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(C=CCN=[N+]=[N-])cc1
InChIInChI=1S/C13H15N3O/c1-10(2)13(17)12-7-5-11(6-8-12)4-3-9-15-16-14/h3-8,10H,9H2,1-2H3
InChIKeyKSNAXGYTFCISSF-UHFFFAOYSA-N
XLogP3.85
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.85
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

1-(3-azidoprop-1-enyl)-4-(2-methylpropyl)benzene
CID 169461946
ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169462686
1-(3-azidoprop-1-enyl)-4-chlorobenzene
CID 141280694
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
2-[5-(3-azidoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169462549
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436
1-(3-azidoprop-1-enyl)-4-ethoxybenzene
CID 151962679
1-(3-azidoprop-1-enyl)-4-(methoxymethyl)benzene
CID 169461658
1-[4-(3-azidopropoxy)phenyl]-2-methylpropan-1-one
CID 168836511
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
4-(3-azidoprop-1-enyl)-1,2-dimethylbenzene
CID 150434648
3-[4-(3-azidoprop-1-enyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 169462672

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one (CID 169462265) is 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc(C=CCN=[N+]=[N-])cc1.
What is the InChIKey of 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one?
The InChIKey is KSNAXGYTFCISSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10(2)13(17)12-7-5-11(6-8-12)4-3-9-15-16-14/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one?
1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one has a molecular weight of 229.28 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 169462265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).