2-methyl-2-nitropropanedioic acid

C4H5NO6 — CID 88728190

IUPAC2-methyl-2-nitropropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO6/c1-4(2(6)7,3(8)9)5(10)11/h1H3,(H,6,7)(H,8,9)
InChIKeyZYHKBWYCPUETBP-UHFFFAOYSA-N
MW163.08 g/mol
LogP-0.81
Rot. Bonds3

About 2-methyl-2-nitropropanedioic acid

2-methyl-2-nitropropanedioic acid (PubChem CID 88728190) has the molecular formula C4H5NO6 and a molecular weight of 163.08 g/mol. Its IUPAC name is 2-methyl-2-nitropropanedioic acid.

Molecular Properties

Compound Name2-methyl-2-nitropropanedioic acid
PubChem CID88728190
Molecular FormulaC4H5NO6
Molecular Weight163.08 g/mol
Exact Mass163.01
IUPAC Name2-methyl-2-nitropropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO6/c1-4(2(6)7,3(8)9)5(10)11/h1H3,(H,6,7)(H,8,9)
InChIKeyZYHKBWYCPUETBP-UHFFFAOYSA-N
XLogP-0.81
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.08
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-nitropropanoic acid
CID 90460213
2-methyl-2-nitropropanebis(dithioic acid)
CID 118518456
2-nitropropane-1,1,2-triol
CID 174858439
2-amino-4-methyl-4-nitropentanoic acid
CID 11469376
(2S)-2-amino-4-methyl-4-nitropentanoic acid
CID 154154915
2-methyl-2-nitropropanamide
CID 55281739
1-fluoro-1-nitroethanol
CID 19069852
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
2,2-dimethylpropane trinitrate
CID 18674756
2,2-dimethylpropanoic acid
CID 87781698
acetic acid;cobalt(3+);trinitrate
CID 174400118
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-nitropropanedioic acid?
The IUPAC name of 2-methyl-2-nitropropanedioic acid (CID 88728190) is 2-methyl-2-nitropropanedioic acid.
What is the SMILES notation for 2-methyl-2-nitropropanedioic acid?
The canonical SMILES for 2-methyl-2-nitropropanedioic acid is CC(C(=O)O)(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-nitropropanedioic acid?
The InChIKey is ZYHKBWYCPUETBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO6/c1-4(2(6)7,3(8)9)5(10)11/h1H3,(H,6,7)(H,8,9).
What are the key properties of 2-methyl-2-nitropropanedioic acid?
2-methyl-2-nitropropanedioic acid has a molecular weight of 163.08 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nitropropanedioic acid is sourced from PubChem (CID 88728190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).