methyl (E)-2-diazohept-3-enoate

C8H12N2O2 — CID 137305912

IUPACmethyl (E)-2-diazohept-3-enoate
SMILESCCC/C=C/C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H12N2O2/c1-3-4-5-6-7(10-9)8(11)12-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyTVUZKPSXOWIJGT-AATRIKPKSA-N
MW168.20 g/mol
LogP1.19
Rot. Bonds4

About methyl (E)-2-diazohept-3-enoate

methyl (E)-2-diazohept-3-enoate (PubChem CID 137305912) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl (E)-2-diazohept-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-diazohept-3-enoate
PubChem CID137305912
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl (E)-2-diazohept-3-enoate
SMILESCCC/C=C/C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H12N2O2/c1-3-4-5-6-7(10-9)8(11)12-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyTVUZKPSXOWIJGT-AATRIKPKSA-N
XLogP1.19
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-diazohept-3-enoate?
The IUPAC name of methyl (E)-2-diazohept-3-enoate (CID 137305912) is methyl (E)-2-diazohept-3-enoate.
What is the SMILES notation for methyl (E)-2-diazohept-3-enoate?
The canonical SMILES for methyl (E)-2-diazohept-3-enoate is CCC/C=C/C(=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl (E)-2-diazohept-3-enoate?
The InChIKey is TVUZKPSXOWIJGT-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-4-5-6-7(10-9)8(11)12-2/h5-6H,3-4H2,1-2H3/b6-5+.
What are the key properties of methyl (E)-2-diazohept-3-enoate?
methyl (E)-2-diazohept-3-enoate has a molecular weight of 168.20 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-diazohept-3-enoate is sourced from PubChem (CID 137305912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).