ethyl 2-diazo-5-methylhexanoate

C9H16N2O2 — CID 74932000

IUPACethyl 2-diazo-5-methylhexanoate
SMILESCCOC(=O)C(CCC(C)C)=[N+]=[N-]
InChIInChI=1S/C9H16N2O2/c1-4-13-9(12)8(11-10)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyZHJLSEXIXMUGNU-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.66
Rot. Bonds5

About ethyl 2-diazo-5-methylhexanoate

ethyl 2-diazo-5-methylhexanoate (PubChem CID 74932000) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl 2-diazo-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-diazo-5-methylhexanoate
PubChem CID74932000
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl 2-diazo-5-methylhexanoate
SMILESCCOC(=O)C(CCC(C)C)=[N+]=[N-]
InChIInChI=1S/C9H16N2O2/c1-4-13-9(12)8(11-10)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyZHJLSEXIXMUGNU-UHFFFAOYSA-N
XLogP1.66
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.66
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 ethyl 2-diazo-5-methylhexanoate?
The IUPAC name of ethyl 2-diazo-5-methylhexanoate (CID 74932000) is ethyl 2-diazo-5-methylhexanoate.
What is the SMILES notation for ethyl 2-diazo-5-methylhexanoate?
The canonical SMILES for ethyl 2-diazo-5-methylhexanoate is CCOC(=O)C(CCC(C)C)=[N+]=[N-].
What is the InChIKey of ethyl 2-diazo-5-methylhexanoate?
The InChIKey is ZHJLSEXIXMUGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-4-13-9(12)8(11-10)6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-diazo-5-methylhexanoate?
ethyl 2-diazo-5-methylhexanoate has a molecular weight of 184.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-5-methylhexanoate is sourced from PubChem (CID 74932000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).