N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C12H14FN3O2 — CID 80591449

IUPACN-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(/C(N)=N/O)CC2)c(F)c1
InChIInChI=1S/C12H14FN3O2/c1-7-2-3-9(8(13)6-7)15-11(17)12(4-5-12)10(14)16-18/h2-3,6,18H,4-5H2,1H3,(H2,14,16)(H,15,17)
InChIKeyZOXFDFQVFNJLAE-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.60
Rot. Bonds3

About N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 80591449) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID80591449
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC NameN-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(/C(N)=N/O)CC2)c(F)c1
InChIInChI=1S/C12H14FN3O2/c1-7-2-3-9(8(13)6-7)15-11(17)12(4-5-12)10(14)16-18/h2-3,6,18H,4-5H2,1H3,(H2,14,16)(H,15,17)
InChIKeyZOXFDFQVFNJLAE-UHFFFAOYSA-N
XLogP1.60
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80596832
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596684
N-(2-fluoro-5-methylphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919645
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 80590919
3-amino-N-(2-fluoro-4-methylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926221
1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide
CID 115564785
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 107530743
N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590262
1-N'-(2,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 175093639
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 107593436
N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76921065

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 80591449) is N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(/C(N)=N/O)CC2)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is ZOXFDFQVFNJLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-7-2-3-9(8(13)6-7)15-11(17)12(4-5-12)10(14)16-18/h2-3,6,18H,4-5H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 251.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80591449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).