N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide

C13H15BrClN3O2 — CID 80596685

IUPACN-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(Br)cc2Cl)(/C(N)=N/O)C1
InChIInChI=1S/C13H15BrClN3O2/c1-7-5-13(6-7,11(16)18-20)12(19)17-10-3-2-8(14)4-9(10)15/h2-4,7,20H,5-6H2,1H3,(H2,16,18)(H,17,19)
InChIKeyAWBAMBYCSIQBDA-UHFFFAOYSA-N
MW360.64 g/mol
LogP3.20
Rot. Bonds3

About N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide

N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide (PubChem CID 80596685) has the molecular formula C13H15BrClN3O2 and a molecular weight of 360.64 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
PubChem CID80596685
Molecular FormulaC13H15BrClN3O2
Molecular Weight360.64 g/mol
Exact Mass359.00
IUPAC NameN-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(Br)cc2Cl)(/C(N)=N/O)C1
InChIInChI=1S/C13H15BrClN3O2/c1-7-5-13(6-7,11(16)18-20)12(19)17-10-3-2-8(14)4-9(10)15/h2-4,7,20H,5-6H2,1H3,(H2,16,18)(H,17,19)
InChIKeyAWBAMBYCSIQBDA-UHFFFAOYSA-N
XLogP3.20
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 53.20
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-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80590831
N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 83073829
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxy-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593283
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 82858720
(4-bromo-2-chlorophenyl)urea
CID 60759349
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(4-propylphenyl)cyclobutane-1-carboxamide
CID 80593406
2-amino-N-(4-bromo-2-chlorophenyl)-1-methylcyclopentane-1-carboxamide
CID 82765908
N-(4-bromo-2-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 17262885
N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76924610
N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 82756973
N-(2,6-dichlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594224

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide (CID 80596685) is N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)Nc2ccc(Br)cc2Cl)(/C(N)=N/O)C1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The InChIKey is AWBAMBYCSIQBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O2/c1-7-5-13(6-7,11(16)18-20)12(19)17-10-3-2-8(14)4-9(10)15/h2-4,7,20H,5-6H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide has a molecular weight of 360.64 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80596685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).