(1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide

C13H16BrNO — CID 100965081

IUPAC(1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide
SMILESC=CCCCC(/C(Br)=N\O)c1ccccc1
InChIInChI=1S/C13H16BrNO/c1-2-3-5-10-12(13(14)15-16)11-8-6-4-7-9-11/h2,4,6-9,12,16H,1,3,5,10H2/b15-13+
InChIKeyMTPQXVKYOIFSAU-FYWRMAATSA-N
MW282.18 g/mol
LogP4.31
Rot. Bonds6

About (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide

(1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide (PubChem CID 100965081) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide.

Molecular Properties

Compound Name(1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide
PubChem CID100965081
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide
SMILESC=CCCCC(/C(Br)=N\O)c1ccccc1
InChIInChI=1S/C13H16BrNO/c1-2-3-5-10-12(13(14)15-16)11-8-6-4-7-9-11/h2,4,6-9,12,16H,1,3,5,10H2/b15-13+
InChIKeyMTPQXVKYOIFSAU-FYWRMAATSA-N
XLogP4.31
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide?
The IUPAC name of (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide (CID 100965081) is (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide.
What is the SMILES notation for (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide?
The canonical SMILES for (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide is C=CCCCC(/C(Br)=N\O)c1ccccc1.
What is the InChIKey of (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide?
The InChIKey is MTPQXVKYOIFSAU-FYWRMAATSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-2-3-5-10-12(13(14)15-16)11-8-6-4-7-9-11/h2,4,6-9,12,16H,1,3,5,10H2/b15-13+.
What are the key properties of (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide?
(1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide has a molecular weight of 282.18 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide is sourced from PubChem (CID 100965081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).