[5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone

C16H14BrNO2 — CID 164677324

IUPAC[5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
SMILESCO/N=C(\C)c1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H14BrNO2/c1-11(18-20-2)14-9-8-13(17)10-15(14)16(19)12-6-4-3-5-7-12/h3-10H,1-2H3/b18-11+
InChIKeyNYZPQZAOBQGCQF-WOJGMQOQSA-N
MW332.20 g/mol
LogP4.05
Rot. Bonds4

About [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone

[5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone (PubChem CID 164677324) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
PubChem CID164677324
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name[5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
SMILESCO/N=C(\C)c1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C16H14BrNO2/c1-11(18-20-2)14-9-8-13(17)10-15(14)16(19)12-6-4-3-5-7-12/h3-10H,1-2H3/b18-11+
InChIKeyNYZPQZAOBQGCQF-WOJGMQOQSA-N
XLogP4.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone?
The IUPAC name of [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone (CID 164677324) is [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone.
What is the SMILES notation for [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone?
The canonical SMILES for [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone is CO/N=C(\C)c1ccc(Br)cc1C(=O)c1ccccc1.
What is the InChIKey of [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone?
The InChIKey is NYZPQZAOBQGCQF-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11(18-20-2)14-9-8-13(17)10-15(14)16(19)12-6-4-3-5-7-12/h3-10H,1-2H3/b18-11+.
What are the key properties of [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone?
[5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone has a molecular weight of 332.20 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone is sourced from PubChem (CID 164677324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).