6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate

C14H15BrNO4- — CID 170992602

IUPAC6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)c(C(=O)[O-])cc2C1
InChIInChI=1S/C14H16BrNO4/c1-14(2,3)20-13(19)16-6-8-4-10(12(17)18)11(15)5-9(8)7-16/h4-5H,6-7H2,1-3H3,(H,17,18)/p-1
InChIKeyWSAMXBFUGQTRJP-UHFFFAOYSA-M
MW341.18 g/mol
LogP2.06
Rot. Bonds1

About 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate

6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate (PubChem CID 170992602) has the molecular formula C14H15BrNO4- and a molecular weight of 341.18 g/mol. Its IUPAC name is 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Name6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
PubChem CID170992602
Molecular FormulaC14H15BrNO4-
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)c(C(=O)[O-])cc2C1
InChIInChI=1S/C14H16BrNO4/c1-14(2,3)20-13(19)16-6-8-4-10(12(17)18)11(15)5-9(8)7-16/h4-5H,6-7H2,1-3H3,(H,17,18)/p-1
InChIKeyWSAMXBFUGQTRJP-UHFFFAOYSA-M
XLogP2.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate
CID 123535754
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate
CID 163263064

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate (CID 170992602) is 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)c(C(=O)[O-])cc2C1.
What is the InChIKey of 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is WSAMXBFUGQTRJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16BrNO4/c1-14(2,3)20-13(19)16-6-8-4-10(12(17)18)11(15)5-9(8)7-16/h4-5H,6-7H2,1-3H3,(H,17,18)/p-1.
What are the key properties of 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate?
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 341.18 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 170992602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).