N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C17H17BrN2O3 — CID 4789729

IUPACN-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C17H17BrN2O3/c1-10-8-11(18)6-7-14(10)19-15(21)9-20-16(22)12-4-2-3-5-13(12)17(20)23/h2-3,6-8,12-13H,4-5,9H2,1H3,(H,19,21)
InChIKeyFZBAMBKNOAPLID-UHFFFAOYSA-N
MW377.24 g/mol
LogP2.65
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 4789729) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID4789729
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC NameN-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C17H17BrN2O3/c1-10-8-11(18)6-7-14(10)19-15(21)9-20-16(22)12-4-2-3-5-13(12)17(20)23/h2-3,6-8,12-13H,4-5,9H2,1H3,(H,19,21)
InChIKeyFZBAMBKNOAPLID-UHFFFAOYSA-N
XLogP2.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 4789729) is N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is Cc1cc(Br)ccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is FZBAMBKNOAPLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-10-8-11(18)6-7-14(10)19-15(21)9-20-16(22)12-4-2-3-5-13(12)17(20)23/h2-3,6-8,12-13H,4-5,9H2,1H3,(H,19,21).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 377.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 4789729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).