methyl 5-diazo-5-phenylpentanoate

C12H14N2O2 — CID 10465963

IUPACmethyl 5-diazo-5-phenylpentanoate
SMILESCOC(=O)CCCC(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)9-5-8-11(14-13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyBKTCQKRBVBVDHI-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.05
Rot. Bonds5

About methyl 5-diazo-5-phenylpentanoate

methyl 5-diazo-5-phenylpentanoate (PubChem CID 10465963) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 5-diazo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 5-diazo-5-phenylpentanoate
PubChem CID10465963
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 5-diazo-5-phenylpentanoate
SMILESCOC(=O)CCCC(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)9-5-8-11(14-13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyBKTCQKRBVBVDHI-UHFFFAOYSA-N
XLogP2.05
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-diazo-5-phenylpentanoate?
The IUPAC name of methyl 5-diazo-5-phenylpentanoate (CID 10465963) is methyl 5-diazo-5-phenylpentanoate.
What is the SMILES notation for methyl 5-diazo-5-phenylpentanoate?
The canonical SMILES for methyl 5-diazo-5-phenylpentanoate is COC(=O)CCCC(=[N+]=[N-])c1ccccc1.
What is the InChIKey of methyl 5-diazo-5-phenylpentanoate?
The InChIKey is BKTCQKRBVBVDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-12(15)9-5-8-11(14-13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of methyl 5-diazo-5-phenylpentanoate?
methyl 5-diazo-5-phenylpentanoate has a molecular weight of 218.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-diazo-5-phenylpentanoate is sourced from PubChem (CID 10465963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).