4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate

C25H26BrN5O8 — CID 160562606

IUPAC4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate
SMILESCN1Cc2c(Br)ccc([N+](=O)[O-])c2C1=O.COC(=O)C1CCN(c2ccc([N+](=O)[O-])c3c2CN(C)C3=O)CC1
InChIInChI=1S/C16H19N3O5.C9H7BrN2O3/c1-17-9-11-12(3-4-13(19(22)23)14(11)15(17)20)18-7-5-10(6-8-18)16(21)24-2;1-11-4-5-6(10)2-3-7(12(14)15)8(5)9(11)13/h3-4,10H,5-9H2,1-2H3;2-3H,4H2,1H3
InChIKeyQZMZLORGGFEZBP-UHFFFAOYSA-N
MW604.41 g/mol
LogP3.51
Rot. Bonds4

About 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate

4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate (PubChem CID 160562606) has the molecular formula C25H26BrN5O8 and a molecular weight of 604.41 g/mol. Its IUPAC name is 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate
PubChem CID160562606
Molecular FormulaC25H26BrN5O8
Molecular Weight604.41 g/mol
Exact Mass603.10
IUPAC Name4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate
SMILESCN1Cc2c(Br)ccc([N+](=O)[O-])c2C1=O.COC(=O)C1CCN(c2ccc([N+](=O)[O-])c3c2CN(C)C3=O)CC1
InChIInChI=1S/C16H19N3O5.C9H7BrN2O3/c1-17-9-11-12(3-4-13(19(22)23)14(11)15(17)20)18-7-5-10(6-8-18)16(21)24-2;1-11-4-5-6(10)2-3-7(12(14)15)8(5)9(11)13/h3-4,10H,5-9H2,1-2H3;2-3H,4H2,1H3
InChIKeyQZMZLORGGFEZBP-UHFFFAOYSA-N
XLogP3.51
TPSA156.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate?
The IUPAC name of 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate (CID 160562606) is 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate?
The canonical SMILES for 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate is CN1Cc2c(Br)ccc([N+](=O)[O-])c2C1=O.COC(=O)C1CCN(c2ccc([N+](=O)[O-])c3c2CN(C)C3=O)CC1.
What is the InChIKey of 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate?
The InChIKey is QZMZLORGGFEZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5.C9H7BrN2O3/c1-17-9-11-12(3-4-13(19(22)23)14(11)15(17)20)18-7-5-10(6-8-18)16(21)24-2;1-11-4-5-6(10)2-3-7(12(14)15)8(5)9(11)13/h3-4,10H,5-9H2,1-2H3;2-3H,4H2,1H3.
What are the key properties of 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate?
4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate has a molecular weight of 604.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 160562606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).