[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate

C16H15N3O4 — CID 4086564

IUPAC[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(C=NNC(N)=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C16H15N3O4/c1-22-14-9-11(10-18-19-16(17)21)7-8-13(14)23-15(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,19,21)
InChIKeyHXMXIABVKYNVPJ-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.92
Rot. Bonds5

About [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate

[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate (PubChem CID 4086564) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
PubChem CID4086564
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(C=NNC(N)=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C16H15N3O4/c1-22-14-9-11(10-18-19-16(17)21)7-8-13(14)23-15(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,19,21)
InChIKeyHXMXIABVKYNVPJ-UHFFFAOYSA-N
XLogP1.92
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate (CID 4086564) is [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate is COc1cc(C=NNC(N)=O)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
The InChIKey is HXMXIABVKYNVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-22-14-9-11(10-18-19-16(17)21)7-8-13(14)23-15(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,19,21).
What are the key properties of [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate?
[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate has a molecular weight of 313.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 4086564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).