butyl (2Z)-2-diazoacetate

C6H10N2O2 — CID 137282756

IUPACbutyl (2Z)-2-diazoacetate
SMILESCCCCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C6H10N2O2/c1-2-3-4-10-6(9)5-8-7/h5H,2-4H2,1H3
InChIKeyLHIPHZAUEPUWRF-UHFFFAOYSA-N
MW142.16 g/mol
LogP0.63
Rot. Bonds4

About butyl (2Z)-2-diazoacetate

butyl (2Z)-2-diazoacetate (PubChem CID 137282756) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is butyl (2Z)-2-diazoacetate.

Molecular Properties

Compound Namebutyl (2Z)-2-diazoacetate
PubChem CID137282756
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Namebutyl (2Z)-2-diazoacetate
SMILESCCCCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C6H10N2O2/c1-2-3-4-10-6(9)5-8-7/h5H,2-4H2,1H3
InChIKeyLHIPHZAUEPUWRF-UHFFFAOYSA-N
XLogP0.63
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

Ethyl diazoacetate
CID 12192
Butyl diazoacetate
CID 135732
Acetic acid, diazo-, ethyl ester
CID 135542867
2-Methylpropyl diazoacetate
CID 148501
Isopropyl diazoacetate
CID 53809199
Propyl diazoacetate
CID 54007277
Ethyl 3-diazopropanoate
CID 12225878
Diazoethylacetate
CID 54217441
n-Hexyl diazoacetate
CID 74016538
Ethyl glyoxylate hydrazone
CID 86202640
Ethyl 2-deuterio-2-diazoacetate
CID 137294132
3-Azidopropyl 2-diazoacetate
CID 386736

Frequently Asked Questions

What is the IUPAC name of butyl (2Z)-2-diazoacetate?
The IUPAC name of butyl (2Z)-2-diazoacetate (CID 137282756) is butyl (2Z)-2-diazoacetate.
What is the SMILES notation for butyl (2Z)-2-diazoacetate?
The canonical SMILES for butyl (2Z)-2-diazoacetate is CCCCOC(=O)C=[N+]=[N-].
What is the InChIKey of butyl (2Z)-2-diazoacetate?
The InChIKey is LHIPHZAUEPUWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-2-3-4-10-6(9)5-8-7/h5H,2-4H2,1H3.
What are the key properties of butyl (2Z)-2-diazoacetate?
butyl (2Z)-2-diazoacetate has a molecular weight of 142.16 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2Z)-2-diazoacetate is sourced from PubChem (CID 137282756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).