1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide

C12H14IN3O2 — CID 80590427

IUPAC1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccccc2I)CCC1
InChIInChI=1S/C12H14IN3O2/c13-8-4-1-2-5-9(8)15-11(17)12(6-3-7-12)10(14)16-18/h1-2,4-5,18H,3,6-7H2,(H2,14,16)(H,15,17)
InChIKeyDYQODBLSAAGYJZ-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.15
Rot. Bonds3

About 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide

1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide (PubChem CID 80590427) has the molecular formula C12H14IN3O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide
PubChem CID80590427
Molecular FormulaC12H14IN3O2
Molecular Weight359.17 g/mol
Exact Mass359.01
IUPAC Name1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccccc2I)CCC1
InChIInChI=1S/C12H14IN3O2/c13-8-4-1-2-5-9(8)15-11(17)12(6-3-7-12)10(14)16-18/h1-2,4-5,18H,3,6-7H2,(H2,14,16)(H,15,17)
InChIKeyDYQODBLSAAGYJZ-UHFFFAOYSA-N
XLogP2.15
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.15
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': 'iodine', '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-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
N-(2-ethylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591274
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 80591264
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 80590517
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591517
1-[(E)-N'-hydroxycarbamimidoyl]-N-pyridin-3-ylcyclobutane-1-carboxamide
CID 80590918
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596684
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 80591266
N-(2,3-dihydro-1H-inden-2-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 107856124
N-(3-chloro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590922
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide (CID 80590427) is 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2ccccc2I)CCC1.
What is the InChIKey of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide?
The InChIKey is DYQODBLSAAGYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O2/c13-8-4-1-2-5-9(8)15-11(17)12(6-3-7-12)10(14)16-18/h1-2,4-5,18H,3,6-7H2,(H2,14,16)(H,15,17).
What are the key properties of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide?
1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide has a molecular weight of 359.17 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-hydroxycarbamimidoyl]-N-(2-iodophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80590427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).