N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide

C13H16FN3O3 — CID 76977160

IUPACN-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide
SMILESNC(=NO)c1c(F)cccc1NC(=O)C1CCOCC1
InChIInChI=1S/C13H16FN3O3/c14-9-2-1-3-10(11(9)12(15)17-19)16-13(18)8-4-6-20-7-5-8/h1-3,8,19H,4-7H2,(H2,15,17)(H,16,18)
InChIKeyCPAXWGRXCHVKRH-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.29
Rot. Bonds3

About N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide

N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide (PubChem CID 76977160) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide
PubChem CID76977160
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC NameN-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide
SMILESNC(=NO)c1c(F)cccc1NC(=O)C1CCOCC1
InChIInChI=1S/C13H16FN3O3/c14-9-2-1-3-10(11(9)12(15)17-19)16-13(18)8-4-6-20-7-5-8/h1-3,8,19H,4-7H2,(H2,15,17)(H,16,18)
InChIKeyCPAXWGRXCHVKRH-UHFFFAOYSA-N
XLogP1.29
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.29
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide
CID 77021578
N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]piperidine-1-carboxamide
CID 79156097
N-(2,3-dimethylphenyl)oxane-4-carboxamide
CID 31962553
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid
CID 79511939
N-[2-(aminomethyl)phenyl]oxane-4-carboxamide
CID 63754854
N-(2-cyano-3-fluorophenyl)oxolane-3-carboxamide
CID 61276767
2,6-difluoro-N'-hydroxybenzenecarboximidamide
CID 3492978
N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide
CID 107974143
N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982116
N-(2,6-difluorophenyl)cyclopropanecarboxamide
CID 60631276
2-(cyclopent-3-ene-1-carbonylamino)-6-fluorobenzoic acid
CID 64767259

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide?
The IUPAC name of N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide (CID 76977160) is N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide is NC(=NO)c1c(F)cccc1NC(=O)C1CCOCC1.
What is the InChIKey of N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide?
The InChIKey is CPAXWGRXCHVKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-9-2-1-3-10(11(9)12(15)17-19)16-13(18)8-4-6-20-7-5-8/h1-3,8,19H,4-7H2,(H2,15,17)(H,16,18).
What are the key properties of N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide?
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide has a molecular weight of 281.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 76977160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).