but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate

C17H18N2O3 — CID 85145776

IUPACbut-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
SMILESC=CCCOC(=O)C(CC1CCc2ccccc2C1=O)=[N+]=[N-]
InChIInChI=1S/C17H18N2O3/c1-2-3-10-22-17(21)15(19-18)11-13-9-8-12-6-4-5-7-14(12)16(13)20/h2,4-7,13H,1,3,8-11H2
InChIKeyLWRMKXVFZCPRBA-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.61
Rot. Bonds6

About but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate

but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate (PubChem CID 85145776) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate.

Molecular Properties

Compound Namebut-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
PubChem CID85145776
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namebut-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
SMILESC=CCCOC(=O)C(CC1CCc2ccccc2C1=O)=[N+]=[N-]
InChIInChI=1S/C17H18N2O3/c1-2-3-10-22-17(21)15(19-18)11-13-9-8-12-6-4-5-7-14(12)16(13)20/h2,4-7,13H,1,3,8-11H2
InChIKeyLWRMKXVFZCPRBA-UHFFFAOYSA-N
XLogP2.61
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate?
The IUPAC name of but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate (CID 85145776) is but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate.
What is the SMILES notation for but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate?
The canonical SMILES for but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate is C=CCCOC(=O)C(CC1CCc2ccccc2C1=O)=[N+]=[N-].
What is the InChIKey of but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate?
The InChIKey is LWRMKXVFZCPRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-3-10-22-17(21)15(19-18)11-13-9-8-12-6-4-5-7-14(12)16(13)20/h2,4-7,13H,1,3,8-11H2.
What are the key properties of but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate?
but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate has a molecular weight of 298.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-diazo-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate is sourced from PubChem (CID 85145776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).