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

C14H16ClN5O3 — CID 126680569

IUPACmethyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(N)nc(NN)c2N)c(Cl)c1
InChIInChI=1S/C14H16ClN5O3/c1-22-14(21)7-2-3-8(9(15)4-7)6-23-10-5-11(16)19-13(20-18)12(10)17/h2-5H,6,17-18H2,1H3,(H3,16,19,20)
InChIKeyQXXOOADVABUNSP-UHFFFAOYSA-N
MW337.77 g/mol
LogP1.55
Rot. Bonds5

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

methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate (PubChem CID 126680569) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
PubChem CID126680569
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC Namemethyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(N)nc(NN)c2N)c(Cl)c1
InChIInChI=1S/C14H16ClN5O3/c1-22-14(21)7-2-3-8(9(15)4-7)6-23-10-5-11(16)19-13(20-18)12(10)17/h2-5H,6,17-18H2,1H3,(H3,16,19,20)
InChIKeyQXXOOADVABUNSP-UHFFFAOYSA-N
XLogP1.55
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 51.55
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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Related Compounds

methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
CID 126680550
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
CID 65316790
methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
CID 43380152
methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
CID 114850858
4-[(5-amino-2-methoxyphenoxy)methyl]-3-chlorobenzamide
CID 102663136
methyl 3-chloro-4-(isocyanomethyl)benzoate
CID 156627276
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249
4-[[2-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-6-hydrazinylpyridine-2,5-diamine
CID 126680585
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate (CID 126680569) is methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate is COC(=O)c1ccc(COc2cc(N)nc(NN)c2N)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate?
The InChIKey is QXXOOADVABUNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-22-14(21)7-2-3-8(9(15)4-7)6-23-10-5-11(16)19-13(20-18)12(10)17/h2-5H,6,17-18H2,1H3,(H3,16,19,20).
What are the key properties of methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate?
methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate has a molecular weight of 337.77 g/mol, XLogP of 1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate is sourced from PubChem (CID 126680569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).