2-(2-methyl-3-nitrobutyl)butanedioic acid

C9H15NO6 — CID 88894298

IUPAC2-(2-methyl-3-nitrobutyl)butanedioic acid
SMILESCC(CC(CC(=O)O)C(=O)O)C(C)[N+](=O)[O-]
InChIInChI=1S/C9H15NO6/c1-5(6(2)10(15)16)3-7(9(13)14)4-8(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyRSPNJMHVCKXNOO-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.85
Rot. Bonds7

About 2-(2-methyl-3-nitrobutyl)butanedioic acid

2-(2-methyl-3-nitrobutyl)butanedioic acid (PubChem CID 88894298) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(2-methyl-3-nitrobutyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-methyl-3-nitrobutyl)butanedioic acid
PubChem CID88894298
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name2-(2-methyl-3-nitrobutyl)butanedioic acid
SMILESCC(CC(CC(=O)O)C(=O)O)C(C)[N+](=O)[O-]
InChIInChI=1S/C9H15NO6/c1-5(6(2)10(15)16)3-7(9(13)14)4-8(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyRSPNJMHVCKXNOO-UHFFFAOYSA-N
XLogP0.85
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
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

4-hydroxybutane-1,2,4-tricarboxylic acid
CID 54238219
2-methylbutanedioic acid;nitric acid;yttrium
CID 58165002
5-methyl-2-nitro-3-oxohexanoic acid
CID 130366368
(2S)-2-ethylbutanedioic acid
CID 6997245
hexane-1,2,5-tricarboxylic acid
CID 14251275
2-[2-(diaminomethylideneamino)propyl]butanedioic acid
CID 118327981
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
2-hydroxy-3-nitrobutanoic acid
CID 55299089
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635
(2S)-2-propylbutanedioic acid
CID 12648185
3-methyl-4,4,4-trinitrobutanoic acid
CID 15312446

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitrobutyl)butanedioic acid?
The IUPAC name of 2-(2-methyl-3-nitrobutyl)butanedioic acid (CID 88894298) is 2-(2-methyl-3-nitrobutyl)butanedioic acid.
What is the SMILES notation for 2-(2-methyl-3-nitrobutyl)butanedioic acid?
The canonical SMILES for 2-(2-methyl-3-nitrobutyl)butanedioic acid is CC(CC(CC(=O)O)C(=O)O)C(C)[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-3-nitrobutyl)butanedioic acid?
The InChIKey is RSPNJMHVCKXNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6/c1-5(6(2)10(15)16)3-7(9(13)14)4-8(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-methyl-3-nitrobutyl)butanedioic acid?
2-(2-methyl-3-nitrobutyl)butanedioic acid has a molecular weight of 233.22 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nitrobutyl)butanedioic acid is sourced from PubChem (CID 88894298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).