methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate

C19H19N3O5 — CID 131731576

IUPACmethyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc([N+](=O)[O-])nc3)cc2C1=O
InChIInChI=1S/C19H19N3O5/c1-11(2)17(19(24)27-3)21-10-14-5-4-12(8-15(14)18(21)23)13-6-7-16(20-9-13)22(25)26/h4-9,11,17H,10H2,1-3H3/t17-/m0/s1
InChIKeyWZNGCDVWTRQJKX-KRWDZBQOSA-N
MW369.38 g/mol
LogP2.81
Rot. Bonds5

About methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate

methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate (PubChem CID 131731576) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate
PubChem CID131731576
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namemethyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc([N+](=O)[O-])nc3)cc2C1=O
InChIInChI=1S/C19H19N3O5/c1-11(2)17(19(24)27-3)21-10-14-5-4-12(8-15(14)18(21)23)13-6-7-16(20-9-13)22(25)26/h4-9,11,17H,10H2,1-3H3/t17-/m0/s1
InChIKeyWZNGCDVWTRQJKX-KRWDZBQOSA-N
XLogP2.81
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate (CID 131731576) is methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc([N+](=O)[O-])nc3)cc2C1=O.
What is the InChIKey of methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate?
The InChIKey is WZNGCDVWTRQJKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-11(2)17(19(24)27-3)21-10-14-5-4-12(8-15(14)18(21)23)13-6-7-16(20-9-13)22(25)26/h4-9,11,17H,10H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate?
methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate has a molecular weight of 369.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 131731576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).