methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate

C10H13Cl3N2O4 — CID 12559216

IUPACmethyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
SMILESCOC(=O)/C=C(C)/N=N/C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3N2O4/c1-6(5-7(16)18-4)14-15-8(17)19-9(2,3)10(11,12)13/h5H,1-4H3/b6-5+,15-14+
InChIKeyXVMCZINFZPBESF-HBLIKVQQSA-N
MW331.58 g/mol
LogP3.80
Rot. Bonds3

About methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate

methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate (PubChem CID 12559216) has the molecular formula C10H13Cl3N2O4 and a molecular weight of 331.58 g/mol. Its IUPAC name is methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
PubChem CID12559216
Molecular FormulaC10H13Cl3N2O4
Molecular Weight331.58 g/mol
Exact Mass329.99
IUPAC Namemethyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
SMILESCOC(=O)/C=C(C)/N=N/C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3N2O4/c1-6(5-7(16)18-4)14-15-8(17)19-9(2,3)10(11,12)13/h5H,1-4H3/b6-5+,15-14+
InChIKeyXVMCZINFZPBESF-HBLIKVQQSA-N
XLogP3.80
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate (CID 12559216) is methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate is COC(=O)/C=C(C)/N=N/C(=O)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
The InChIKey is XVMCZINFZPBESF-HBLIKVQQSA-N. The full InChI is InChI=1S/C10H13Cl3N2O4/c1-6(5-7(16)18-4)14-15-8(17)19-9(2,3)10(11,12)13/h5H,1-4H3/b6-5+,15-14+.
What are the key properties of methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate?
methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate has a molecular weight of 331.58 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate is sourced from PubChem (CID 12559216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).