2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one

C19H21N3O3 — CID 118509548

IUPAC2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one
SMILESC[C@H](Nc1cc2c(cc1[N+](=O)[O-])C(C)(C)N(C)C2=O)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-12(13-8-6-5-7-9-13)20-16-10-14-15(11-17(16)22(24)25)19(2,3)21(4)18(14)23/h5-12,20H,1-4H3/t12-/m0/s1
InChIKeyVWJWMPFBOZXUGJ-LBPRGKRZSA-N
MW339.40 g/mol
LogP4.09
Rot. Bonds4

About 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one

2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one (PubChem CID 118509548) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one.

Molecular Properties

Compound Name2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one
PubChem CID118509548
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one
SMILESC[C@H](Nc1cc2c(cc1[N+](=O)[O-])C(C)(C)N(C)C2=O)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-12(13-8-6-5-7-9-13)20-16-10-14-15(11-17(16)22(24)25)19(2,3)21(4)18(14)23/h5-12,20H,1-4H3/t12-/m0/s1
InChIKeyVWJWMPFBOZXUGJ-LBPRGKRZSA-N
XLogP4.09
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one?
The IUPAC name of 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one (CID 118509548) is 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one.
What is the SMILES notation for 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one?
The canonical SMILES for 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one is C[C@H](Nc1cc2c(cc1[N+](=O)[O-])C(C)(C)N(C)C2=O)c1ccccc1.
What is the InChIKey of 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one?
The InChIKey is VWJWMPFBOZXUGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12(13-8-6-5-7-9-13)20-16-10-14-15(11-17(16)22(24)25)19(2,3)21(4)18(14)23/h5-12,20H,1-4H3/t12-/m0/s1.
What are the key properties of 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one?
2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one has a molecular weight of 339.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one is sourced from PubChem (CID 118509548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).