tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate

C14H16N2O5 — CID 168866159

IUPACtert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C)NC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O5/c1-13(2,3)21-12(18)14(4)10-6-5-8(16(19)20)7-9(10)11(17)15-14/h5-7H,1-4H3,(H,15,17)/t14-/m0/s1
InChIKeyJHHAGRMWSZFWSL-AWEZNQCLSA-N
MW292.29 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate

tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 168866159) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate
PubChem CID168866159
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nametert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C)NC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O5/c1-13(2,3)21-12(18)14(4)10-6-5-8(16(19)20)7-9(10)11(17)15-14/h5-7H,1-4H3,(H,15,17)/t14-/m0/s1
InChIKeyJHHAGRMWSZFWSL-AWEZNQCLSA-N
XLogP1.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate (CID 168866159) is tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(C)NC(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is JHHAGRMWSZFWSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-13(2,3)21-12(18)14(4)10-6-5-8(16(19)20)7-9(10)11(17)15-14/h5-7H,1-4H3,(H,15,17)/t14-/m0/s1.
What are the key properties of tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate?
tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 168866159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).