ethyl 2-diazo-4-methylpent-3-enoate

C8H12N2O2 — CID 101231465

IUPACethyl 2-diazo-4-methylpent-3-enoate
SMILESCCOC(=O)C(C=C(C)C)=[N+]=[N-]
InChIInChI=1S/C8H12N2O2/c1-4-12-8(11)7(10-9)5-6(2)3/h5H,4H2,1-3H3
InChIKeyDLFFLIPJPARJJZ-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.19
Rot. Bonds3

About ethyl 2-diazo-4-methylpent-3-enoate

ethyl 2-diazo-4-methylpent-3-enoate (PubChem CID 101231465) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 2-diazo-4-methylpent-3-enoate.

Molecular Properties

Compound Nameethyl 2-diazo-4-methylpent-3-enoate
PubChem CID101231465
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 2-diazo-4-methylpent-3-enoate
SMILESCCOC(=O)C(C=C(C)C)=[N+]=[N-]
InChIInChI=1S/C8H12N2O2/c1-4-12-8(11)7(10-9)5-6(2)3/h5H,4H2,1-3H3
InChIKeyDLFFLIPJPARJJZ-UHFFFAOYSA-N
XLogP1.19
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.19
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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Related Compounds

ethyl (E)-2-diazonon-3-enoate
CID 101377262
2-Diazonio-1-methoxypenta-1,3-dien-1-olate
CID 71343429
Methyl (E)-2-diazo-3-pentenoate
CID 86761092
ethyl (3E)-2-diazo-3-pentenoate
CID 101231457
methyl (E)-2-diazohex-3-enoate
CID 101348597
ethyl (E)-2-diazohex-3-enoate
CID 101552657
ethyl (3E)-2-diazohexa-3,5-dienoate
CID 101612585
methyl (Z)-2-diazohex-3-enoate
CID 101798815
ethyl (Z)-2-diazohex-3-enoate
CID 135507012
5-O-ethyl 1-O-methyl (E)-4-diazo-2-methylpent-2-enedioate
CID 135765295
methyl (E)-2-diazohept-3-enoate
CID 137305912
methyl (E)-2-diazo-5,5-dimethylhex-3-enoate
CID 162411558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-4-methylpent-3-enoate?
The IUPAC name of ethyl 2-diazo-4-methylpent-3-enoate (CID 101231465) is ethyl 2-diazo-4-methylpent-3-enoate.
What is the SMILES notation for ethyl 2-diazo-4-methylpent-3-enoate?
The canonical SMILES for ethyl 2-diazo-4-methylpent-3-enoate is CCOC(=O)C(C=C(C)C)=[N+]=[N-].
What is the InChIKey of ethyl 2-diazo-4-methylpent-3-enoate?
The InChIKey is DLFFLIPJPARJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-12-8(11)7(10-9)5-6(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-diazo-4-methylpent-3-enoate?
ethyl 2-diazo-4-methylpent-3-enoate has a molecular weight of 168.20 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-4-methylpent-3-enoate is sourced from PubChem (CID 101231465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).