hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate

C18H18F2N4O6 — CID 172956734

IUPAChydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate
SMILESCOC(=O)c1ccc(/C(N)=N\O)cc1F.NO.[C-]#[N+]c1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C9H9FN2O3.C9H6FNO2.H3NO/c1-15-9(13)6-3-2-5(4-7(6)10)8(11)12-14;1-11-6-3-4-7(8(10)5-6)9(12)13-2;1-2/h2-4,14H,1H3,(H2,11,12);3-5H,2H3;2H,1H2
InChIKeyIUOVAWDSDWRYCD-UHFFFAOYSA-N
MW424.36 g/mol
LogP2.20
Rot. Bonds3

About hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate

hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate (PubChem CID 172956734) has the molecular formula C18H18F2N4O6 and a molecular weight of 424.36 g/mol. Its IUPAC name is hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate.

Molecular Properties

Compound Namehydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate
PubChem CID172956734
Molecular FormulaC18H18F2N4O6
Molecular Weight424.36 g/mol
Exact Mass424.12
IUPAC Namehydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate
SMILESCOC(=O)c1ccc(/C(N)=N\O)cc1F.NO.[C-]#[N+]c1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C9H9FN2O3.C9H6FNO2.H3NO/c1-15-9(13)6-3-2-5(4-7(6)10)8(11)12-14;1-11-6-3-4-7(8(10)5-6)9(12)13-2;1-2/h2-4,14H,1H3,(H2,11,12);3-5H,2H3;2H,1H2
InChIKeyIUOVAWDSDWRYCD-UHFFFAOYSA-N
XLogP2.20
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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

hydroxylamine;methyl 4-[(E)-N'-hydroxycarbamimidoyl]-2-methylbenzoate;methyl 4-isocyano-2-methylbenzoate
CID 172959722
methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
CID 87481862
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
methyl 2-fluoro-4-prop-1-en-2-ylbenzoate
CID 171572331
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
CID 160553663
methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate
CID 138602367
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 121432519
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356

Frequently Asked Questions

What is the IUPAC name of hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate?
The IUPAC name of hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate (CID 172956734) is hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate.
What is the SMILES notation for hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate?
The canonical SMILES for hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate is COC(=O)c1ccc(/C(N)=N\O)cc1F.NO.[C-]#[N+]c1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate?
The InChIKey is IUOVAWDSDWRYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O3.C9H6FNO2.H3NO/c1-15-9(13)6-3-2-5(4-7(6)10)8(11)12-14;1-11-6-3-4-7(8(10)5-6)9(12)13-2;1-2/h2-4,14H,1H3,(H2,11,12);3-5H,2H3;2H,1H2.
What are the key properties of hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate?
hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate has a molecular weight of 424.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;methyl 2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzoate;methyl 2-fluoro-4-isocyanobenzoate is sourced from PubChem (CID 172956734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).