(E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine

C22H15BrN2O3 — CID 134837000

IUPAC(E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine
SMILESO=[N+]([O-])c1ccc(Br)c(/C=N/O[C@@H](C#Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H15BrN2O3/c23-21-13-12-20(25(26)27)15-19(21)16-24-28-22(18-9-5-2-6-10-18)14-11-17-7-3-1-4-8-17/h1-10,12-13,15-16,22H/b24-16+/t22-/m0/s1
InChIKeyHMJZLJXHNPBNMR-OLCUMFGGSA-N
MW435.28 g/mol
LogP5.50
Rot. Bonds5

About (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine

(E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine (PubChem CID 134837000) has the molecular formula C22H15BrN2O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine.

Molecular Properties

Compound Name(E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine
PubChem CID134837000
Molecular FormulaC22H15BrN2O3
Molecular Weight435.28 g/mol
Exact Mass434.03
IUPAC Name(E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine
SMILESO=[N+]([O-])c1ccc(Br)c(/C=N/O[C@@H](C#Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H15BrN2O3/c23-21-13-12-20(25(26)27)15-19(21)16-24-28-22(18-9-5-2-6-10-18)14-11-17-7-3-1-4-8-17/h1-10,12-13,15-16,22H/b24-16+/t22-/m0/s1
InChIKeyHMJZLJXHNPBNMR-OLCUMFGGSA-N
XLogP5.50
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(2-methylphenyl)-N-[(1S)-1-(3-nitrophenyl)ethoxy]methanimine
CID 9354560
2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
2-(2-bromophenoxy)-5-nitrobenzaldehyde
CID 28888057
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
(Z)-1-(2,3-dichlorophenyl)-N-[(1R)-1-(3-nitrophenyl)ethoxy]methanimine
CID 9355492
N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine
CID 134942133
3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol
CID 103013220
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol
CID 101418679

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine?
The IUPAC name of (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine (CID 134837000) is (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine.
What is the SMILES notation for (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine?
The canonical SMILES for (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine is O=[N+]([O-])c1ccc(Br)c(/C=N/O[C@@H](C#Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine?
The InChIKey is HMJZLJXHNPBNMR-OLCUMFGGSA-N. The full InChI is InChI=1S/C22H15BrN2O3/c23-21-13-12-20(25(26)27)15-19(21)16-24-28-22(18-9-5-2-6-10-18)14-11-17-7-3-1-4-8-17/h1-10,12-13,15-16,22H/b24-16+/t22-/m0/s1.
What are the key properties of (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine?
(E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine has a molecular weight of 435.28 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromo-5-nitrophenyl)-N-[(1R)-1,3-diphenylprop-2-ynoxy]methanimine is sourced from PubChem (CID 134837000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).