4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol

C17H17Br2NO — CID 3061942

IUPAC4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol
SMILESCCCC/N=C(/c1cc(Br)ccc1O)c1ccccc1Br
InChIInChI=1S/C17H17Br2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,21H,2-3,10H2,1H3/b20-17+
InChIKeyHAYBQFVHKOPKTG-LVZFUZTISA-N
MW411.14 g/mol
LogP5.55
Rot. Bonds5

About 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol

4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol (PubChem CID 3061942) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol
PubChem CID3061942
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol
SMILESCCCC/N=C(/c1cc(Br)ccc1O)c1ccccc1Br
InChIInChI=1S/C17H17Br2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,21H,2-3,10H2,1H3/b20-17+
InChIKeyHAYBQFVHKOPKTG-LVZFUZTISA-N
XLogP5.55
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.14
LogP ≤ 55.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol?
The IUPAC name of 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol (CID 3061942) is 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol.
What is the SMILES notation for 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol?
The canonical SMILES for 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol is CCCC/N=C(/c1cc(Br)ccc1O)c1ccccc1Br.
What is the InChIKey of 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol?
The InChIKey is HAYBQFVHKOPKTG-LVZFUZTISA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,21H,2-3,10H2,1H3/b20-17+.
What are the key properties of 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol?
4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol has a molecular weight of 411.14 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[C-(2-bromophenyl)-N-butylcarbonimidoyl]phenol is sourced from PubChem (CID 3061942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).