N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide

C12H15BrFN3O2 — CID 77036778

IUPACN-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide
SMILESNC(CCCCNC(=O)c1ccc(F)cc1Br)=NO
InChIInChI=1S/C12H15BrFN3O2/c13-10-7-8(14)4-5-9(10)12(18)16-6-2-1-3-11(15)17-19/h4-5,7,19H,1-3,6H2,(H2,15,17)(H,16,18)
InChIKeyARXSARKUCYNKAG-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.23
Rot. Bonds6

About N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide

N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide (PubChem CID 77036778) has the molecular formula C12H15BrFN3O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide.

Molecular Properties

Compound NameN-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide
PubChem CID77036778
Molecular FormulaC12H15BrFN3O2
Molecular Weight332.17 g/mol
Exact Mass331.03
IUPAC NameN-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide
SMILESNC(CCCCNC(=O)c1ccc(F)cc1Br)=NO
InChIInChI=1S/C12H15BrFN3O2/c13-10-7-8(14)4-5-9(10)12(18)16-6-2-1-3-11(15)17-19/h4-5,7,19H,1-3,6H2,(H2,15,17)(H,16,18)
InChIKeyARXSARKUCYNKAG-UHFFFAOYSA-N
XLogP2.23
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide
CID 77036797
2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591
N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide
CID 76947494
N-[(5E)-5-amino-5-hydroxyiminopentyl]-2,4-dihydroxybenzamide
CID 107725672
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
CID 79039788
N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide
CID 76985782
N-(5-amino-5-hydroxyiminopentyl)-2-hydroxy-4-methylbenzamide
CID 77036728
N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide
CID 107983695
N-(5-amino-5-hydroxyiminopentyl)-3-fluoropyridine-4-carboxamide
CID 77054826
N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide
CID 77036928
2-bromo-4-fluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 60668712
2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
CID 43596377

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide?
The IUPAC name of N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide (CID 77036778) is N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide.
What is the SMILES notation for N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide?
The canonical SMILES for N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide is NC(CCCCNC(=O)c1ccc(F)cc1Br)=NO.
What is the InChIKey of N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide?
The InChIKey is ARXSARKUCYNKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O2/c13-10-7-8(14)4-5-9(10)12(18)16-6-2-1-3-11(15)17-19/h4-5,7,19H,1-3,6H2,(H2,15,17)(H,16,18).
What are the key properties of N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide?
N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide has a molecular weight of 332.17 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide is sourced from PubChem (CID 77036778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).