methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate

C7H10N2O4 — CID 11019571

IUPACmethyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate
SMILESCOC(=O)/C=C(C)/N=N/C(=O)OC
InChIInChI=1S/C7H10N2O4/c1-5(4-6(10)12-2)8-9-7(11)13-3/h4H,1-3H3/b5-4+,9-8+
InChIKeyBUXVADPNWDSFJF-KQWYESAVSA-N
MW186.17 g/mol
LogP1.28
Rot. Bonds2

About methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate

methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate (PubChem CID 11019571) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate
PubChem CID11019571
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Namemethyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate
SMILESCOC(=O)/C=C(C)/N=N/C(=O)OC
InChIInChI=1S/C7H10N2O4/c1-5(4-6(10)12-2)8-9-7(11)13-3/h4H,1-3H3/b5-4+,9-8+
InChIKeyBUXVADPNWDSFJF-KQWYESAVSA-N
XLogP1.28
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate?
The IUPAC name of methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate (CID 11019571) is methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate is COC(=O)/C=C(C)/N=N/C(=O)OC.
What is the InChIKey of methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate?
The InChIKey is BUXVADPNWDSFJF-KQWYESAVSA-N. The full InChI is InChI=1S/C7H10N2O4/c1-5(4-6(10)12-2)8-9-7(11)13-3/h4H,1-3H3/b5-4+,9-8+.
What are the key properties of methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate?
methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate has a molecular weight of 186.17 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate is sourced from PubChem (CID 11019571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).