methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate

C10H11FN2O4 — CID 138602367

IUPACmethyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate
SMILESCOC(=O)c1cc(/C(N)=N/O)cc(OC)c1F
InChIInChI=1S/C10H11FN2O4/c1-16-7-4-5(9(12)13-15)3-6(8(7)11)10(14)17-2/h3-4,15H,1-2H3,(H2,12,13)
InChIKeyQWQLOQMTCHPZHY-UHFFFAOYSA-N
MW242.21 g/mol
LogP0.72
Rot. Bonds3

About methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate

methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate (PubChem CID 138602367) has the molecular formula C10H11FN2O4 and a molecular weight of 242.21 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate
PubChem CID138602367
Molecular FormulaC10H11FN2O4
Molecular Weight242.21 g/mol
Exact Mass242.07
IUPAC Namemethyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate
SMILESCOC(=O)c1cc(/C(N)=N/O)cc(OC)c1F
InChIInChI=1S/C10H11FN2O4/c1-16-7-4-5(9(12)13-15)3-6(8(7)11)10(14)17-2/h3-4,15H,1-2H3,(H2,12,13)
InChIKeyQWQLOQMTCHPZHY-UHFFFAOYSA-N
XLogP0.72
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
CID 160553663
methyl 2,3-difluoro-5-methoxy-4-methylbenzoate
CID 163198256
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxybenzoic acid
CID 138584666
hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate
CID 172956734
4,5-difluoro-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 83881115
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
1-(5-amino-2-fluoro-3-methoxyphenyl)ethanone
CID 171018480

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate?
The IUPAC name of methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate (CID 138602367) is methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate?
The canonical SMILES for methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate is COC(=O)c1cc(/C(N)=N/O)cc(OC)c1F.
What is the InChIKey of methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate?
The InChIKey is QWQLOQMTCHPZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O4/c1-16-7-4-5(9(12)13-15)3-6(8(7)11)10(14)17-2/h3-4,15H,1-2H3,(H2,12,13).
What are the key properties of methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate?
methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate has a molecular weight of 242.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate is sourced from PubChem (CID 138602367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).