methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate

C10H11FN2O3 — CID 86721971

IUPACmethyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C10H11FN2O3/c1-16-9(14)5-6-2-3-7(4-8(6)11)10(12)13-15/h2-4,15H,5H2,1H3,(H2,12,13)
InChIKeyXSSUJMSJXPBYIA-UHFFFAOYSA-N
MW226.21 g/mol
LogP0.64
Rot. Bonds3

About methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate

methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate (PubChem CID 86721971) has the molecular formula C10H11FN2O3 and a molecular weight of 226.21 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
PubChem CID86721971
Molecular FormulaC10H11FN2O3
Molecular Weight226.21 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C10H11FN2O3/c1-16-9(14)5-6-2-3-7(4-8(6)11)10(12)13-15/h2-4,15H,5H2,1H3,(H2,12,13)
InChIKeyXSSUJMSJXPBYIA-UHFFFAOYSA-N
XLogP0.64
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86683498
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
CID 24708972
3-fluoro-N'-hydroxy-4-[(2-methoxyethylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816593
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 82955096
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
4-[(3,5-dimethylphenoxy)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43185385
3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
CID 43128405
methyl 2-(2-fluoro-4-methylsulfanylphenyl)acetate
CID 91881338
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]-2-methylpropanoate
CID 87091053
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161719
4-(2,2-difluoroethoxymethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 82005290

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate (CID 86721971) is methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate is COC(=O)Cc1ccc(C(N)=NO)cc1F.
What is the InChIKey of methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate?
The InChIKey is XSSUJMSJXPBYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3/c1-16-9(14)5-6-2-3-7(4-8(6)11)10(12)13-15/h2-4,15H,5H2,1H3,(H2,12,13).
What are the key properties of methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate?
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate has a molecular weight of 226.21 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate is sourced from PubChem (CID 86721971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).