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

C16H14BrNO2 — CID 164679851

IUPAC[4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
SMILESCO/N=C(\C)c1cc(Br)ccc1C(=O)c1ccccc1
InChIInChI=1S/C16H14BrNO2/c1-11(18-20-2)15-10-13(17)8-9-14(15)16(19)12-6-4-3-5-7-12/h3-10H,1-2H3/b18-11+
InChIKeyVXBKMPAEKLZTDQ-WOJGMQOQSA-N
MW332.20 g/mol
LogP4.05
Rot. Bonds4

About [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone

[4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone (PubChem CID 164679851) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
PubChem CID164679851
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name[4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
SMILESCO/N=C(\C)c1cc(Br)ccc1C(=O)c1ccccc1
InChIInChI=1S/C16H14BrNO2/c1-11(18-20-2)15-10-13(17)8-9-14(15)16(19)12-6-4-3-5-7-12/h3-10H,1-2H3/b18-11+
InChIKeyVXBKMPAEKLZTDQ-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 [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone?
The IUPAC name of [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone (CID 164679851) is [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone is CO/N=C(\C)c1cc(Br)ccc1C(=O)c1ccccc1.
What is the InChIKey of [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone?
The InChIKey is VXBKMPAEKLZTDQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11(18-20-2)15-10-13(17)8-9-14(15)16(19)12-6-4-3-5-7-12/h3-10H,1-2H3/b18-11+.
What are the key properties of [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone?
[4-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 [4-bromo-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone is sourced from PubChem (CID 164679851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).