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

C13H14N2O5 — CID 18870954

IUPAC3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H14N2O5/c1-7(2)11(13(17)18)14-6-8-3-4-9(15(19)20)5-10(8)12(14)16/h3-5,7,11H,6H2,1-2H3,(H,17,18)
InChIKeyVJWJQECMBKDTEQ-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.66
Rot. Bonds4

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

3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid (PubChem CID 18870954) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid
PubChem CID18870954
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H14N2O5/c1-7(2)11(13(17)18)14-6-8-3-4-9(15(19)20)5-10(8)12(14)16/h3-5,7,11H,6H2,1-2H3,(H,17,18)
InChIKeyVJWJQECMBKDTEQ-UHFFFAOYSA-N
XLogP1.66
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.66
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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Related Compounds

3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67308126
2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid
CID 3641443
3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 18402173
(2S)-2-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53303121
2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306259
methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate
CID 131731576
(2S)-3-methyl-2-[5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67306962
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67306329
methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
CID 87923878
(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306243
2-[5-[4-[(3-chlorophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307183
2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306285

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid (CID 18870954) is 3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid?
The InChIKey is VJWJQECMBKDTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-7(2)11(13(17)18)14-6-8-3-4-9(15(19)20)5-10(8)12(14)16/h3-5,7,11H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid?
3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid is sourced from PubChem (CID 18870954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).