methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate

C17H14BrNO4 — CID 176522443

IUPACmethyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Br)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C17H14BrNO4/c1-22-12-6-7-13-14(9-12)17(16(21)23-2,19-15(13)20)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,20)
InChIKeyKTUARRSWSIFVQJ-UHFFFAOYSA-N
MW376.21 g/mol
LogP2.62
Rot. Bonds3

About methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate

methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522443) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522443
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Namemethyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Br)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C17H14BrNO4/c1-22-12-6-7-13-14(9-12)17(16(21)23-2,19-15(13)20)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,20)
InChIKeyKTUARRSWSIFVQJ-UHFFFAOYSA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Bromo-5-fluoro-4-methoxy-benzoylamino)-indane-2-carboxylic acid methyl ester
CID 67076634
methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 167507152
Methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 169003752
Methyl 7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-methyl-3-oxoisoindole-1-carboxylate
CID 170313461
7-Bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylic acid
CID 170313464
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 175867995
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 175965280
ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974064
Methyl 6-methoxy-3-oxo-1-(3-(phenylethynyl)phenyl)isoindoline-1-carboxylate
CID 176522431
Methyl 1-(3-iodophenyl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522444
Methyl 1-([1,1'-biphenyl]-4-yl)-6-methoxy-3-oxoisoindoline-1-carboxylate
CID 176522452
Methyl 1-(3',5'-dimethoxy-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522454

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate (CID 176522443) is methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(Br)c2)NC(=O)c2ccc(OC)cc21.
What is the InChIKey of methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is KTUARRSWSIFVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-22-12-6-7-13-14(9-12)17(16(21)23-2,19-15(13)20)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,20).
What are the key properties of methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 376.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).