3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid

C18H17N3O5 — CID 67308126

IUPAC3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc([N+](=O)[O-])cn3)cc2C1=O
InChIInChI=1S/C18H17N3O5/c1-10(2)16(18(23)24)20-9-12-4-3-11(7-14(12)17(20)22)15-6-5-13(8-19-15)21(25)26/h3-8,10,16H,9H2,1-2H3,(H,23,24)
InChIKeyVTNSPVZMWMWATA-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.72
Rot. Bonds5

About 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid

3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid (PubChem CID 67308126) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid
PubChem CID67308126
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc([N+](=O)[O-])cn3)cc2C1=O
InChIInChI=1S/C18H17N3O5/c1-10(2)16(18(23)24)20-9-12-4-3-11(7-14(12)17(20)22)15-6-5-13(8-19-15)21(25)26/h3-8,10,16H,9H2,1-2H3,(H,23,24)
InChIKeyVTNSPVZMWMWATA-UHFFFAOYSA-N
XLogP2.72
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.72
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 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid (CID 67308126) is 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc([N+](=O)[O-])cn3)cc2C1=O.
What is the InChIKey of 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid?
The InChIKey is VTNSPVZMWMWATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-10(2)16(18(23)24)20-9-12-4-3-11(7-14(12)17(20)22)15-6-5-13(8-19-15)21(25)26/h3-8,10,16H,9H2,1-2H3,(H,23,24).
What are the key properties of 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid?
3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67308126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).