methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate

C10H13FN4O3 — CID 129109995

IUPACmethyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(F)c1N(N)C(=O)NN
InChIInChI=1S/C10H13FN4O3/c1-5-3-4-6(11)8(7(5)9(16)18-2)15(13)10(17)14-12/h3-4H,12-13H2,1-2H3,(H,14,17)
InChIKeyMLUCXULLJALTAJ-UHFFFAOYSA-N
MW256.24 g/mol
LogP0.18
Rot. Bonds2

About methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate

methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate (PubChem CID 129109995) has the molecular formula C10H13FN4O3 and a molecular weight of 256.24 g/mol. Its IUPAC name is methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate
PubChem CID129109995
Molecular FormulaC10H13FN4O3
Molecular Weight256.24 g/mol
Exact Mass256.10
IUPAC Namemethyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(F)c1N(N)C(=O)NN
InChIInChI=1S/C10H13FN4O3/c1-5-3-4-6(11)8(7(5)9(16)18-2)15(13)10(17)14-12/h3-4H,12-13H2,1-2H3,(H,14,17)
InChIKeyMLUCXULLJALTAJ-UHFFFAOYSA-N
XLogP0.18
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'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 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate?
The IUPAC name of methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate (CID 129109995) is methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate.
What is the SMILES notation for methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate?
The canonical SMILES for methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate is COC(=O)c1c(C)ccc(F)c1N(N)C(=O)NN.
What is the InChIKey of methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate?
The InChIKey is MLUCXULLJALTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O3/c1-5-3-4-6(11)8(7(5)9(16)18-2)15(13)10(17)14-12/h3-4H,12-13H2,1-2H3,(H,14,17).
What are the key properties of methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate?
methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate has a molecular weight of 256.24 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate is sourced from PubChem (CID 129109995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).