methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate

C15H16N2O3 — CID 85086291

IUPACmethyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate
SMILESC=CCc1ccccc1C(=O)CCC(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C15H16N2O3/c1-3-6-11-7-4-5-8-12(11)14(18)10-9-13(17-16)15(19)20-2/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyNXWSJHBKMJNSHR-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.22
Rot. Bonds7

About methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate

methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate (PubChem CID 85086291) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate
PubChem CID85086291
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate
SMILESC=CCc1ccccc1C(=O)CCC(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C15H16N2O3/c1-3-6-11-7-4-5-8-12(11)14(18)10-9-13(17-16)15(19)20-2/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyNXWSJHBKMJNSHR-UHFFFAOYSA-N
XLogP2.22
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate
CID 10331498
2-amino-1-(2-prop-2-enylphenyl)ethanone
CID 69248800
2-prop-2-enylbenzoic acid
CID 2752991
methyl 2-diazo-5-phenylpentanoate
CID 74317102
methyl 2-diazoundec-10-enoate
CID 85085698
methyl 2-diazo-6-naphthalen-2-yl-6-oxohexanoate
CID 164687198
aluminum tris(2-prop-2-enylbenzoate)
CID 70137738
methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
(2-hydroxyphenyl)-(2-prop-2-enylphenyl)methanone
CID 70545684
methyl 2-diazo-3-(3-hydroxynaphthalen-2-yl)propanoate
CID 102205793
2-[2-(2-prop-2-enylbenzoyl)oxyethoxy]ethyl 2-prop-2-enylbenzoate
CID 19842449

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate?
The IUPAC name of methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate (CID 85086291) is methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate.
What is the SMILES notation for methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate?
The canonical SMILES for methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate is C=CCc1ccccc1C(=O)CCC(=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate?
The InChIKey is NXWSJHBKMJNSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-6-11-7-4-5-8-12(11)14(18)10-9-13(17-16)15(19)20-2/h3-5,7-8H,1,6,9-10H2,2H3.
What are the key properties of methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate?
methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate has a molecular weight of 272.30 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate is sourced from PubChem (CID 85086291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).