methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate

C16H15N3O4 — CID 584988

IUPACmethyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C16H15N3O4/c1-22-15(20)11-3-7-13(8-4-11)17-19-18-14-9-5-12(6-10-14)16(21)23-2/h3-10H,1-2H3,(H,17,18)
InChIKeyDFOAQDYVNHMJTD-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.37
Rot. Bonds5

About methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate

methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate (PubChem CID 584988) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate
PubChem CID584988
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Namemethyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C16H15N3O4/c1-22-15(20)11-3-7-13(8-4-11)17-19-18-14-9-5-12(6-10-14)16(21)23-2/h3-10H,1-2H3,(H,17,18)
InChIKeyDFOAQDYVNHMJTD-UHFFFAOYSA-N
XLogP3.37
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate?
The IUPAC name of methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate (CID 584988) is methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate is COC(=O)c1ccc(/N=N/Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate?
The InChIKey is DFOAQDYVNHMJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-22-15(20)11-3-7-13(8-4-11)17-19-18-14-9-5-12(6-10-14)16(21)23-2/h3-10H,1-2H3,(H,17,18).
What are the key properties of methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate?
methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate has a molecular weight of 313.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoate is sourced from PubChem (CID 584988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).