N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

C13H15Br2N3O2 — CID 80590262

IUPACN-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2(/C(N)=N/O)CCC2)c(Br)c1
InChIInChI=1S/C13H15Br2N3O2/c1-7-5-8(14)10(9(15)6-7)17-12(19)13(3-2-4-13)11(16)18-20/h5-6,20H,2-4H2,1H3,(H2,16,18)(H,17,19)
InChIKeyVAQZLFJEEWAURA-UHFFFAOYSA-N
MW405.09 g/mol
LogP3.38
Rot. Bonds3

About N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (PubChem CID 80590262) has the molecular formula C13H15Br2N3O2 and a molecular weight of 405.09 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
PubChem CID80590262
Molecular FormulaC13H15Br2N3O2
Molecular Weight405.09 g/mol
Exact Mass402.95
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2(/C(N)=N/O)CCC2)c(Br)c1
InChIInChI=1S/C13H15Br2N3O2/c1-7-5-8(14)10(9(15)6-7)17-12(19)13(3-2-4-13)11(16)18-20/h5-6,20H,2-4H2,1H3,(H2,16,18)(H,17,19)
InChIKeyVAQZLFJEEWAURA-UHFFFAOYSA-N
XLogP3.38
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 53.38
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-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 80590919
N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 107615208
N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 107593436
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596684
N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80591449
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(5-methyl-3-pyridinyl)cycloheptane-1-carboxamide
CID 107586257
N-(2-fluoro-5-methylphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919645
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methoxy-2-methylphenyl)cyclobutane-1-carboxamide
CID 80597046
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 107615223
1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide
CID 80590505

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (CID 80590262) is N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is Cc1cc(Br)c(NC(=O)C2(/C(N)=N/O)CCC2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The InChIKey is VAQZLFJEEWAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O2/c1-7-5-8(14)10(9(15)6-7)17-12(19)13(3-2-4-13)11(16)18-20/h5-6,20H,2-4H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide has a molecular weight of 405.09 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80590262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).