2-(4-methyl-2-nitropentan-2-yl)propanedioic acid

C9H15NO6 — CID 140808109

IUPAC2-(4-methyl-2-nitropentan-2-yl)propanedioic acid
SMILESCC(C)CC(C)(C(C(=O)O)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C9H15NO6/c1-5(2)4-9(3,10(15)16)6(7(11)12)8(13)14/h5-6H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyADBODNJEZOXKCZ-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.85
Rot. Bonds6

About 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid

2-(4-methyl-2-nitropentan-2-yl)propanedioic acid (PubChem CID 140808109) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-(4-methyl-2-nitropentan-2-yl)propanedioic acid
PubChem CID140808109
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name2-(4-methyl-2-nitropentan-2-yl)propanedioic acid
SMILESCC(C)CC(C)(C(C(=O)O)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C9H15NO6/c1-5(2)4-9(3,10(15)16)6(7(11)12)8(13)14/h5-6H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyADBODNJEZOXKCZ-UHFFFAOYSA-N
XLogP0.85
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': '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-amino-4-methyl-4-nitropentanoic acid
CID 11469376
(2S)-2-amino-4-methyl-4-nitropentanoic acid
CID 154154915
2-acetyl-4-methyl-4-nitropentanoic acid
CID 130366277
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847
(2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid
CID 102254090
4-methyl-4-nitropentan-2-ol
CID 12028005
3-hydroxy-2,3,5-trimethylhexanoic acid
CID 62399218
2-carbamoyl-2,4-dimethylpentanoic acid
CID 114899918
(4R)-4-hydroxy-2,4,6-trimethylheptanoic acid
CID 122394912
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
2-hydroxy-3-nitrobutanoic acid
CID 55299089

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid?
The IUPAC name of 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid (CID 140808109) is 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid.
What is the SMILES notation for 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid?
The canonical SMILES for 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid is CC(C)CC(C)(C(C(=O)O)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid?
The InChIKey is ADBODNJEZOXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6/c1-5(2)4-9(3,10(15)16)6(7(11)12)8(13)14/h5-6H,4H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid?
2-(4-methyl-2-nitropentan-2-yl)propanedioic acid has a molecular weight of 233.22 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitropentan-2-yl)propanedioic acid is sourced from PubChem (CID 140808109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).