[2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate

C13H18FN7O2 — CID 134547903

IUPAC[2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate
SMILESC=N/N=C(OCc1c(F)cccc1N(N)C(=O)NN)\C(C)=N\C
InChIInChI=1S/C13H18FN7O2/c1-8(17-2)12(20-18-3)23-7-9-10(14)5-4-6-11(9)21(16)13(22)19-15/h4-6H,3,7,15-16H2,1-2H3,(H,19,22)/b17-8+,20-12+
InChIKeyJYRBABAPZKIUJG-LWUYJHJBSA-N
MW323.33 g/mol
LogP0.71
Rot. Bonds5

About [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate

[2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate (PubChem CID 134547903) has the molecular formula C13H18FN7O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate.

Molecular Properties

Compound Name[2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate
PubChem CID134547903
Molecular FormulaC13H18FN7O2
Molecular Weight323.33 g/mol
Exact Mass323.15
IUPAC Name[2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate
SMILESC=N/N=C(OCc1c(F)cccc1N(N)C(=O)NN)\C(C)=N\C
InChIInChI=1S/C13H18FN7O2/c1-8(17-2)12(20-18-3)23-7-9-10(14)5-4-6-11(9)21(16)13(22)19-15/h4-6H,3,7,15-16H2,1-2H3,(H,19,22)/b17-8+,20-12+
InChIKeyJYRBABAPZKIUJG-LWUYJHJBSA-N
XLogP0.71
TPSA130.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate?
The IUPAC name of [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate (CID 134547903) is [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate.
What is the SMILES notation for [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate?
The canonical SMILES for [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate is C=N/N=C(OCc1c(F)cccc1N(N)C(=O)NN)\C(C)=N\C.
What is the InChIKey of [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate?
The InChIKey is JYRBABAPZKIUJG-LWUYJHJBSA-N. The full InChI is InChI=1S/C13H18FN7O2/c1-8(17-2)12(20-18-3)23-7-9-10(14)5-4-6-11(9)21(16)13(22)19-15/h4-6H,3,7,15-16H2,1-2H3,(H,19,22)/b17-8+,20-12+.
What are the key properties of [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate?
[2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate has a molecular weight of 323.33 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino(hydrazinecarbonyl)amino]-6-fluorophenyl]methyl (1E)-N-methylidene-2-methyliminopropanehydrazonate is sourced from PubChem (CID 134547903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).