2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione

C16H9BrN2O3 — CID 177429185

IUPAC2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione
SMILESO=C(/C=N/N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C16H9BrN2O3/c17-11-7-5-10(6-8-11)14(20)9-18-19-15(21)12-3-1-2-4-13(12)16(19)22/h1-9H/b18-9+
InChIKeyQIHMDYRZUYDLDL-GIJQJNRQSA-N
MW357.16 g/mol
LogP2.91
Rot. Bonds3

About 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione

2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione (PubChem CID 177429185) has the molecular formula C16H9BrN2O3 and a molecular weight of 357.16 g/mol. Its IUPAC name is 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione
PubChem CID177429185
Molecular FormulaC16H9BrN2O3
Molecular Weight357.16 g/mol
Exact Mass355.98
IUPAC Name2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione
SMILESO=C(/C=N/N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C16H9BrN2O3/c17-11-7-5-10(6-8-11)14(20)9-18-19-15(21)12-3-1-2-4-13(12)16(19)22/h1-9H/b18-9+
InChIKeyQIHMDYRZUYDLDL-GIJQJNRQSA-N
XLogP2.91
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1-(4-bromophenyl)-2-hydroxyiminoethanone
CID 11356618
[[2-(4-bromophenyl)-2-oxoethylidene]hydrazinylidene]azanide
CID 170923395
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
2-[[4-[(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]methylideneamino]isoindole-1,3-dione
CID 1098364
2-[(Z)-[4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl]methylideneamino]isoindole-1,3-dione
CID 5440307
2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde
CID 39233469
(4-bromophenyl)-[2-(4-bromophenyl)phenyl]methanone
CID 141419819
(2E,4Z)-4-bromo-1-(4-bromophenyl)-5-phenylpenta-2,4-dien-1-one
CID 2046768
2-[(E)-(4-phenylphenyl)methylideneamino]isoindole-1,3-dione
CID 6909855
4-bromo-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-phenylbenzamide
CID 4528912
(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one
CID 11832707
2-[(Z)-(2-methylphenyl)methylideneamino]isoindole-1,3-dione
CID 5394460

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione (CID 177429185) is 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione is O=C(/C=N/N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione?
The InChIKey is QIHMDYRZUYDLDL-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H9BrN2O3/c17-11-7-5-10(6-8-11)14(20)9-18-19-15(21)12-3-1-2-4-13(12)16(19)22/h1-9H/b18-9+.
What are the key properties of 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione?
2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione has a molecular weight of 357.16 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(4-bromophenyl)-2-oxoethylidene]amino]isoindole-1,3-dione is sourced from PubChem (CID 177429185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).