formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide

C13H18N2O5 — CID 172957539

IUPACformic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(C2(O)CCOCC2)cc1.O=CO
InChIInChI=1S/C12H16N2O3.CH2O2/c13-11(14-16)9-1-3-10(4-2-9)12(15)5-7-17-8-6-12;2-1-3/h1-4,15-16H,5-8H2,(H2,13,14);1H,(H,2,3)
InChIKeyBAAYCTRYIWQGPC-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.48
Rot. Bonds2

About formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide

formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide (PubChem CID 172957539) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Nameformic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide
PubChem CID172957539
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameformic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(C2(O)CCOCC2)cc1.O=CO
InChIInChI=1S/C12H16N2O3.CH2O2/c13-11(14-16)9-1-3-10(4-2-9)12(15)5-7-17-8-6-12;2-1-3/h1-4,15-16H,5-8H2,(H2,13,14);1H,(H,2,3)
InChIKeyBAAYCTRYIWQGPC-UHFFFAOYSA-N
XLogP0.48
TPSA125.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide?
The IUPAC name of formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide (CID 172957539) is formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide.
What is the SMILES notation for formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide?
The canonical SMILES for formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide is N/C(=N\O)c1ccc(C2(O)CCOCC2)cc1.O=CO.
What is the InChIKey of formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide?
The InChIKey is BAAYCTRYIWQGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.CH2O2/c13-11(14-16)9-1-3-10(4-2-9)12(15)5-7-17-8-6-12;2-1-3/h1-4,15-16H,5-8H2,(H2,13,14);1H,(H,2,3).
What are the key properties of formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide?
formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide has a molecular weight of 282.30 g/mol, XLogP of 0.48, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N'-hydroxy-4-(4-hydroxyoxan-4-yl)benzenecarboximidamide is sourced from PubChem (CID 172957539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).