N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide

C12H12BrClFN3O2 — CID 107615208

IUPACN-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2c(Cl)cc(F)cc2Br)CCC1
InChIInChI=1S/C12H12BrClFN3O2/c13-7-4-6(15)5-8(14)9(7)17-11(19)12(2-1-3-12)10(16)18-20/h4-5,20H,1-3H2,(H2,16,18)(H,17,19)
InChIKeyLXEUQUQQPGROPM-UHFFFAOYSA-N
MW364.60 g/mol
LogP3.10
Rot. Bonds3

About N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide

N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide (PubChem CID 107615208) has the molecular formula C12H12BrClFN3O2 and a molecular weight of 364.60 g/mol. Its IUPAC name is N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
PubChem CID107615208
Molecular FormulaC12H12BrClFN3O2
Molecular Weight364.60 g/mol
Exact Mass362.98
IUPAC NameN-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2c(Cl)cc(F)cc2Br)CCC1
InChIInChI=1S/C12H12BrClFN3O2/c13-7-4-6(15)5-8(14)9(7)17-11(19)12(2-1-3-12)10(16)18-20/h4-5,20H,1-3H2,(H2,16,18)(H,17,19)
InChIKeyLXEUQUQQPGROPM-UHFFFAOYSA-N
XLogP3.10
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
LogP ≤ 53.10
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-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590262
N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 107612202
1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide
CID 80590505
N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76919442
N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 83073829
N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 107615223
N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 107593436
3-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-3-hydroxyimino-2-methylpropanamide
CID 107615200
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 107530743
1-[(2-chloro-4,6-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 83087352
N-(2,6-dichlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594224
1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide
CID 115564785

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
The IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide (CID 107615208) is N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide is NC(=NO)C1(C(=O)Nc2c(Cl)cc(F)cc2Br)CCC1.
What is the InChIKey of N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
The InChIKey is LXEUQUQQPGROPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFN3O2/c13-7-4-6(15)5-8(14)9(7)17-11(19)12(2-1-3-12)10(16)18-20/h4-5,20H,1-3H2,(H2,16,18)(H,17,19).
What are the key properties of N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide has a molecular weight of 364.60 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 107615208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).