3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide

C15H15F2N3O4 — CID 172764976

IUPAC3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide
SMILESN#Cc1c(F)c(/C(=N/CC2(O)CC2)NO)cc(C2OCCO2)c1F
InChIInChI=1S/C15H15F2N3O4/c16-11-8(13(20-22)19-7-15(21)1-2-15)5-9(12(17)10(11)6-18)14-23-3-4-24-14/h5,14,21-22H,1-4,7H2,(H,19,20)
InChIKeyMEPYULJDZJJHLC-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.13
Rot. Bonds4

About 3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide

3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide (PubChem CID 172764976) has the molecular formula C15H15F2N3O4 and a molecular weight of 339.30 g/mol. Its IUPAC name is 3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide
PubChem CID172764976
Molecular FormulaC15H15F2N3O4
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide
SMILESN#Cc1c(F)c(/C(=N/CC2(O)CC2)NO)cc(C2OCCO2)c1F
InChIInChI=1S/C15H15F2N3O4/c16-11-8(13(20-22)19-7-15(21)1-2-15)5-9(12(17)10(11)6-18)14-23-3-4-24-14/h5,14,21-22H,1-4,7H2,(H,19,20)
InChIKeyMEPYULJDZJJHLC-UHFFFAOYSA-N
XLogP1.13
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide?
The IUPAC name of 3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide (CID 172764976) is 3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide is N#Cc1c(F)c(/C(=N/CC2(O)CC2)NO)cc(C2OCCO2)c1F.
What is the InChIKey of 3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide?
The InChIKey is MEPYULJDZJJHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O4/c16-11-8(13(20-22)19-7-15(21)1-2-15)5-9(12(17)10(11)6-18)14-23-3-4-24-14/h5,14,21-22H,1-4,7H2,(H,19,20).
What are the key properties of 3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide?
3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide has a molecular weight of 339.30 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-(1,3-dioxolan-2-yl)-2,4-difluoro-N-hydroxy-N'-[(1-hydroxycyclopropyl)methyl]benzenecarboximidamide is sourced from PubChem (CID 172764976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).