1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide

C11H8F5N3O2 — CID 115564785

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C11H8F5N3O2/c12-3-4(13)6(15)8(7(16)5(3)14)18-10(20)11(1-2-11)9(17)19-21/h21H,1-2H2,(H2,17,19)(H,18,20)
InChIKeyIIRWWPWXPSVOPH-UHFFFAOYSA-N
MW309.19 g/mol
LogP1.85
Rot. Bonds3

About 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide (PubChem CID 115564785) has the molecular formula C11H8F5N3O2 and a molecular weight of 309.19 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide
PubChem CID115564785
Molecular FormulaC11H8F5N3O2
Molecular Weight309.19 g/mol
Exact Mass309.05
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C11H8F5N3O2/c12-3-4(13)6(15)8(7(16)5(3)14)18-10(20)11(1-2-11)9(17)19-21/h21H,1-2H2,(H2,17,19)(H,18,20)
InChIKeyIIRWWPWXPSVOPH-UHFFFAOYSA-N
XLogP1.85
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 80590919
N-(2,6-dichlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594224
1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide
CID 80590505
N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80591449
1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide
CID 115564577
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80596832
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 107530743
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 80591264
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 107615208
N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76919442

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide (CID 115564785) is 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide is NC(=NO)C1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is IIRWWPWXPSVOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3O2/c12-3-4(13)6(15)8(7(16)5(3)14)18-10(20)11(1-2-11)9(17)19-21/h21H,1-2H2,(H2,17,19)(H,18,20).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 309.19 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 115564785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).