tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate

C14H17BrN2O5 — CID 177238631

IUPACtert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1c([N+](=O)[O-])cc2c(c1Br)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H17BrN2O5/c1-14(2,3)22-13(18)16-6-8-5-10(17(19)20)12(21-4)11(15)9(8)7-16/h5H,6-7H2,1-4H3
InChIKeyWMOAXKUYYFGRJA-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177238631) has the molecular formula C14H17BrN2O5 and a molecular weight of 373.20 g/mol. Its IUPAC name is tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate
PubChem CID177238631
Molecular FormulaC14H17BrN2O5
Molecular Weight373.20 g/mol
Exact Mass372.03
IUPAC Nametert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1c([N+](=O)[O-])cc2c(c1Br)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H17BrN2O5/c1-14(2,3)22-13(18)16-6-8-5-10(17(19)20)12(21-4)11(15)9(8)7-16/h5H,6-7H2,1-4H3
InChIKeyWMOAXKUYYFGRJA-UHFFFAOYSA-N
XLogP3.62
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177239690
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58495281
tert-butyl 4-chloro-5-hydroxy-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 165141588
tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 130246101
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate (CID 177238631) is tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate is COc1c([N+](=O)[O-])cc2c(c1Br)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WMOAXKUYYFGRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O5/c1-14(2,3)22-13(18)16-6-8-5-10(17(19)20)12(21-4)11(15)9(8)7-16/h5H,6-7H2,1-4H3.
What are the key properties of tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 373.20 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177238631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).