[3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid

C10H11FN2O3 — CID 87415746

IUPAC[3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid
SMILESCN(Cc1ccc(C=NO)c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O3/c1-13(10(14)15)6-7-2-3-8(5-12-16)9(11)4-7/h2-5,16H,6H2,1H3,(H,14,15)
InChIKeyBJVLOPOXFAECLK-UHFFFAOYSA-N
MW226.21 g/mol
LogP1.74
Rot. Bonds3

About [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid

[3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid (PubChem CID 87415746) has the molecular formula C10H11FN2O3 and a molecular weight of 226.21 g/mol. Its IUPAC name is [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid
PubChem CID87415746
Molecular FormulaC10H11FN2O3
Molecular Weight226.21 g/mol
Exact Mass226.08
IUPAC Name[3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid
SMILESCN(Cc1ccc(C=NO)c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O3/c1-13(10(14)15)6-7-2-3-8(5-12-16)9(11)4-7/h2-5,16H,6H2,1H3,(H,14,15)
InChIKeyBJVLOPOXFAECLK-UHFFFAOYSA-N
XLogP1.74
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid?
The IUPAC name of [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid (CID 87415746) is [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid?
The canonical SMILES for [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid is CN(Cc1ccc(C=NO)c(F)c1)C(=O)O.
What is the InChIKey of [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid?
The InChIKey is BJVLOPOXFAECLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3/c1-13(10(14)15)6-7-2-3-8(5-12-16)9(11)4-7/h2-5,16H,6H2,1H3,(H,14,15).
What are the key properties of [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid?
[3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid has a molecular weight of 226.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 87415746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).