N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C11H11ClFN3O2 — CID 107530743

IUPACN-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C11H11ClFN3O2/c12-7-2-1-6(13)5-8(7)15-10(17)11(3-4-11)9(14)16-18/h1-2,5,18H,3-4H2,(H2,14,16)(H,15,17)
InChIKeyBMWKFUFCAOROFD-UHFFFAOYSA-N
MW271.68 g/mol
LogP1.94
Rot. Bonds3

About N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 107530743) has the molecular formula C11H11ClFN3O2 and a molecular weight of 271.68 g/mol. Its IUPAC name is N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID107530743
Molecular FormulaC11H11ClFN3O2
Molecular Weight271.68 g/mol
Exact Mass271.05
IUPAC NameN-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C11H11ClFN3O2/c12-7-2-1-6(13)5-8(7)15-10(17)11(3-4-11)9(14)16-18/h1-2,5,18H,3-4H2,(H2,14,16)(H,15,17)
InChIKeyBMWKFUFCAOROFD-UHFFFAOYSA-N
XLogP1.94
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 51.94
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

1-[(2-chloro-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 103552439
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80590831
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
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-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80596832
N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76919442
(3E)-3-amino-N-(2-chloro-5-fluorophenyl)-3-hydroxyiminopropanamide
CID 107530741
N-(3-chloro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590922
N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80591449
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 107530743) is N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2cc(F)ccc2Cl)CC1.
What is the InChIKey of N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is BMWKFUFCAOROFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2/c12-7-2-1-6(13)5-8(7)15-10(17)11(3-4-11)9(14)16-18/h1-2,5,18H,3-4H2,(H2,14,16)(H,15,17).
What are the key properties of N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 271.68 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 107530743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).