methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate

C17H18BrNO4 — CID 89368240

IUPACmethyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate
SMILESCOC(=O)/C(Br)=C\CC(C)(C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18BrNO4/c1-17(2,9-8-13(18)16(22)23-3)10-19-14(20)11-6-4-5-7-12(11)15(19)21/h4-8H,9-10H2,1-3H3/b13-8+
InChIKeyIMCFFFYSUKAQAI-MDWZMJQESA-N
MW380.24 g/mol
LogP3.15
Rot. Bonds5

About methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate

methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate (PubChem CID 89368240) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate
PubChem CID89368240
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Namemethyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate
SMILESCOC(=O)/C(Br)=C\CC(C)(C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18BrNO4/c1-17(2,9-8-13(18)16(22)23-3)10-19-14(20)11-6-4-5-7-12(11)15(19)21/h4-8H,9-10H2,1-3H3/b13-8+
InChIKeyIMCFFFYSUKAQAI-MDWZMJQESA-N
XLogP3.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 88904526
CID 88904526
4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal
CID 89350088
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
CID 177388109
2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 67383644
[3-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,4-trimethyl-4-phenylpentan-3-yl]carbamic acid
CID 69020716
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
CID 167549198
2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione
CID 11760619
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate
CID 820208

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate?
The IUPAC name of methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate (CID 89368240) is methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate.
What is the SMILES notation for methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate?
The canonical SMILES for methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate is COC(=O)/C(Br)=C\CC(C)(C)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate?
The InChIKey is IMCFFFYSUKAQAI-MDWZMJQESA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-17(2,9-8-13(18)16(22)23-3)10-19-14(20)11-6-4-5-7-12(11)15(19)21/h4-8H,9-10H2,1-3H3/b13-8+.
What are the key properties of methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate?
methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate has a molecular weight of 380.24 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-bromo-6-(1,3-dioxoisoindol-2-yl)-5,5-dimethylhex-2-enoate is sourced from PubChem (CID 89368240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).