methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate

C14H17N5O3 — CID 126680550

IUPACmethyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2cc(N)nc(NN)c2N)c1
InChIInChI=1S/C14H17N5O3/c1-21-14(20)9-4-2-3-8(5-9)7-22-10-6-11(15)18-13(19-17)12(10)16/h2-6H,7,16-17H2,1H3,(H3,15,18,19)
InChIKeyDNJMCHKJZMQCRB-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.90
Rot. Bonds5

About methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate

methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate (PubChem CID 126680550) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
PubChem CID126680550
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Namemethyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2cc(N)nc(NN)c2N)c1
InChIInChI=1S/C14H17N5O3/c1-21-14(20)9-4-2-3-8(5-9)7-22-10-6-11(15)18-13(19-17)12(10)16/h2-6H,7,16-17H2,1H3,(H3,15,18,19)
InChIKeyDNJMCHKJZMQCRB-UHFFFAOYSA-N
XLogP0.90
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate?
The IUPAC name of methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate (CID 126680550) is methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate is COC(=O)c1cccc(COc2cc(N)nc(NN)c2N)c1.
What is the InChIKey of methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate?
The InChIKey is DNJMCHKJZMQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-21-14(20)9-4-2-3-8(5-9)7-22-10-6-11(15)18-13(19-17)12(10)16/h2-6H,7,16-17H2,1H3,(H3,15,18,19).
What are the key properties of methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate?
methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate has a molecular weight of 303.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate is sourced from PubChem (CID 126680550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).