N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

C13H15BrFN3O3 — CID 76919442

IUPACN-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C13H15BrFN3O3/c14-9-7-8(15)1-2-10(9)17-12(19)13(11(16)18-20)3-5-21-6-4-13/h1-2,7,20H,3-6H2,(H2,16,18)(H,17,19)
InChIKeyAEXVPMMROYUVSF-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.07
Rot. Bonds3

About N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (PubChem CID 76919442) has the molecular formula C13H15BrFN3O3 and a molecular weight of 360.18 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
PubChem CID76919442
Molecular FormulaC13H15BrFN3O3
Molecular Weight360.18 g/mol
Exact Mass359.03
IUPAC NameN-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C13H15BrFN3O3/c14-9-7-8(15)1-2-10(9)17-12(19)13(11(16)18-20)3-5-21-6-4-13/h1-2,7,20H,3-6H2,(H2,16,18)(H,17,19)
InChIKeyAEXVPMMROYUVSF-UHFFFAOYSA-N
XLogP2.07
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095716
N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 107615208
N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76921065
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 107530743
4-[(2,4-difluorophenyl)carbamoyl]oxane-4-carboxylic acid
CID 154865208
4-(N'-hydroxycarbamimidoyl)-N-(3-iodophenyl)oxane-4-carboxamide
CID 76920427
(2-bromo-4-fluorophenyl)urea
CID 28939155
N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 107612202
1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide
CID 115564785
N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80591449
N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590262
4-amino-N-(2,4-dibromophenyl)oxane-4-carboxamide
CID 113280618

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (CID 76919442) is N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is NC(=NO)C1(C(=O)Nc2ccc(F)cc2Br)CCOCC1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The InChIKey is AEXVPMMROYUVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O3/c14-9-7-8(15)1-2-10(9)17-12(19)13(11(16)18-20)3-5-21-6-4-13/h1-2,7,20H,3-6H2,(H2,16,18)(H,17,19).
What are the key properties of N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide has a molecular weight of 360.18 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is sourced from PubChem (CID 76919442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).