N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide

C12H13BrFN3O2 — CID 77039184

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide
SMILESNC(=NO)C(NC(=O)c1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C12H13BrFN3O2/c13-9-4-3-7(14)5-8(9)12(18)16-10(6-1-2-6)11(15)17-19/h3-6,10,19H,1-2H2,(H2,15,17)(H,16,18)
InChIKeyUBIVNHUDFBDCLA-UHFFFAOYSA-N
MW330.16 g/mol
LogP1.84
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide (PubChem CID 77039184) has the molecular formula C12H13BrFN3O2 and a molecular weight of 330.16 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide
PubChem CID77039184
Molecular FormulaC12H13BrFN3O2
Molecular Weight330.16 g/mol
Exact Mass329.02
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide
SMILESNC(=NO)C(NC(=O)c1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C12H13BrFN3O2/c13-9-4-3-7(14)5-8(9)12(18)16-10(6-1-2-6)11(15)17-19/h3-6,10,19H,1-2H2,(H2,15,17)(H,16,18)
InChIKeyUBIVNHUDFBDCLA-UHFFFAOYSA-N
XLogP1.84
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide (CID 77039184) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide is NC(=NO)C(NC(=O)c1cc(F)ccc1Br)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide?
The InChIKey is UBIVNHUDFBDCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2/c13-9-4-3-7(14)5-8(9)12(18)16-10(6-1-2-6)11(15)17-19/h3-6,10,19H,1-2H2,(H2,15,17)(H,16,18).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide has a molecular weight of 330.16 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide is sourced from PubChem (CID 77039184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).