methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate

C9H9FN2O3 — CID 142582139

IUPACmethyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
SMILESCOC(=O)c1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C9H9FN2O3/c1-15-9(13)6-2-5(8(11)12-14)3-7(10)4-6/h2-4,14H,1H3,(H2,11,12)
InChIKeyQXJQAZALJROZEB-UHFFFAOYSA-N
MW212.18 g/mol
LogP0.71
Rot. Bonds2

About methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate

methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate (PubChem CID 142582139) has the molecular formula C9H9FN2O3 and a molecular weight of 212.18 g/mol. Its IUPAC name is methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
PubChem CID142582139
Molecular FormulaC9H9FN2O3
Molecular Weight212.18 g/mol
Exact Mass212.06
IUPAC Namemethyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
SMILESCOC(=O)c1cc(F)cc(/C(N)=N/O)c1
InChIInChI=1S/C9H9FN2O3/c1-15-9(13)6-2-5(8(11)12-14)3-7(10)4-6/h2-4,14H,1H3,(H2,11,12)
InChIKeyQXJQAZALJROZEB-UHFFFAOYSA-N
XLogP0.71
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 50.71
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 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate 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 3,5-difluorobenzoate
CID 2775360
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate
CID 138602367
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid
CID 172919480
methyl 6-(dimethylamino)-4-(N'-hydroxycarbamimidoyl)pyridine-2-carboxylate
CID 175600972
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 121432519
2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfanyl]-N-methylacetamide
CID 114231754

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The IUPAC name of methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate (CID 142582139) is methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The canonical SMILES for methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate is COC(=O)c1cc(F)cc(/C(N)=N/O)c1.
What is the InChIKey of methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
The InChIKey is QXJQAZALJROZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O3/c1-15-9(13)6-2-5(8(11)12-14)3-7(10)4-6/h2-4,14H,1H3,(H2,11,12).
What are the key properties of methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate?
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate has a molecular weight of 212.18 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate is sourced from PubChem (CID 142582139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).