2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide

C16H8Br4N2O4 — CID 5115588

IUPAC2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
SMILESCOc1ccccc1C(=O)NN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C16H8Br4N2O4/c1-26-7-5-3-2-4-6(7)14(23)21-22-15(24)8-9(16(22)25)11(18)13(20)12(19)10(8)17/h2-5H,1H3,(H,21,23)
InChIKeyQAUORIHCAIVMSE-UHFFFAOYSA-N
MW611.87 g/mol
LogP4.69
Rot. Bonds3

About 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide

2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 5115588) has the molecular formula C16H8Br4N2O4 and a molecular weight of 611.87 g/mol. Its IUPAC name is 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
PubChem CID5115588
Molecular FormulaC16H8Br4N2O4
Molecular Weight611.87 g/mol
Exact Mass607.72
IUPAC Name2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
SMILESCOc1ccccc1C(=O)NN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C16H8Br4N2O4/c1-26-7-5-3-2-4-6(7)14(23)21-22-15(24)8-9(16(22)25)11(18)13(20)12(19)10(8)17/h2-5H,1H3,(H,21,23)
InChIKeyQAUORIHCAIVMSE-UHFFFAOYSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide
CID 98592599
2-methoxybenzohydrazide
CID 24051
2-methoxy-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]benzamide
CID 1235931
N-(4-bromo-2,6-difluorophenyl)-2-methoxybenzamide
CID 65499723
N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 6532099
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
2,6-dimethoxy-N-[2-[(2-methoxybenzoyl)amino]ethyl]benzamide
CID 108538022
(Z)-but-2-ene;2-methoxy-N-methylbenzamide
CID 144547446
2-bromo-N-(2-methoxyphenyl)benzamide
CID 676344
N-(4-bromocyclohexyl)-2-methoxybenzamide
CID 113274302
5-bromo-N-(2,5-dimethylpyrrol-1-yl)-2-methoxybenzamide
CID 43822440
N-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 1379491

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide (CID 5115588) is 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide is COc1ccccc1C(=O)NN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is QAUORIHCAIVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br4N2O4/c1-26-7-5-3-2-4-6(7)14(23)21-22-15(24)8-9(16(22)25)11(18)13(20)12(19)10(8)17/h2-5H,1H3,(H,21,23).
What are the key properties of 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide?
2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 611.87 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 5115588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).