methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate

C16H12BrNO5 — CID 118394863

IUPACmethyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)oc1CBr
InChIInChI=1S/C16H12BrNO5/c1-22-16(21)12-6-9(23-13(12)7-17)8-18-14(19)10-4-2-3-5-11(10)15(18)20/h2-6H,7-8H2,1H3
InChIKeyFUROLEQIZOAOBW-UHFFFAOYSA-N
MW378.18 g/mol
LogP2.76
Rot. Bonds4

About methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate

methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate (PubChem CID 118394863) has the molecular formula C16H12BrNO5 and a molecular weight of 378.18 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate
PubChem CID118394863
Molecular FormulaC16H12BrNO5
Molecular Weight378.18 g/mol
Exact Mass376.99
IUPAC Namemethyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)oc1CBr
InChIInChI=1S/C16H12BrNO5/c1-22-16(21)12-6-9(23-13(12)7-17)8-18-14(19)10-4-2-3-5-11(10)15(18)20/h2-6H,7-8H2,1H3
InChIKeyFUROLEQIZOAOBW-UHFFFAOYSA-N
XLogP2.76
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4,5-dimethoxybenzoate
CID 1301297
1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
CID 160888133
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
methyl 4-bromo-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]benzoate
CID 168938521
5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carbohydrazide
CID 63572812
methyl 2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxybenzoyl]oxymethyl]furan-3-carboxylate
CID 31120826
(E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid
CID 170873066
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate
CID 19022771
2-methoxyethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 46541751
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 7166886

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate (CID 118394863) is methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate is COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)oc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate?
The InChIKey is FUROLEQIZOAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO5/c1-22-16(21)12-6-9(23-13(12)7-17)8-18-14(19)10-4-2-3-5-11(10)15(18)20/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate?
methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate has a molecular weight of 378.18 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]furan-3-carboxylate is sourced from PubChem (CID 118394863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).