dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate

C11H19NO7 — CID 121221515

IUPACdipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate
SMILESCC(C)OC(=O)CC(CO)(C(=O)OC(C)C)[N+](=O)[O-]
InChIInChI=1S/C11H19NO7/c1-7(2)18-9(14)5-11(6-13,12(16)17)10(15)19-8(3)4/h7-8,13H,5-6H2,1-4H3
InChIKeyWHWHDAHHDBZTDW-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.29
Rot. Bonds7

About dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate

dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate (PubChem CID 121221515) has the molecular formula C11H19NO7 and a molecular weight of 277.27 g/mol. Its IUPAC name is dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate
PubChem CID121221515
Molecular FormulaC11H19NO7
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Namedipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate
SMILESCC(C)OC(=O)CC(CO)(C(=O)OC(C)C)[N+](=O)[O-]
InChIInChI=1S/C11H19NO7/c1-7(2)18-9(14)5-11(6-13,12(16)17)10(15)19-8(3)4/h7-8,13H,5-6H2,1-4H3
InChIKeyWHWHDAHHDBZTDW-UHFFFAOYSA-N
XLogP0.29
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl 2,2-difluorobutanedioate
CID 146671744
dipropan-2-yl 2-hydroxy-2-methylbutanedioate
CID 87505612
tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate
CID 87504133
methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate
CID 71409768
benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate
CID 102453906
propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate
CID 174943641
2-nitro-2-prop-1-en-2-ylpropane-1,3-diol
CID 102249478
propan-2-yl 4,4-dimethyl-6-nitrohexanoate
CID 174974406
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
ethyl 2-chloro-3-hydroxy-2-nitropropanoate
CID 12808021
propan-2-yl 2,2,2-tribromoacetate
CID 6432844

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate?
The IUPAC name of dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate (CID 121221515) is dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate.
What is the SMILES notation for dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate?
The canonical SMILES for dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate is CC(C)OC(=O)CC(CO)(C(=O)OC(C)C)[N+](=O)[O-].
What is the InChIKey of dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate?
The InChIKey is WHWHDAHHDBZTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO7/c1-7(2)18-9(14)5-11(6-13,12(16)17)10(15)19-8(3)4/h7-8,13H,5-6H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate?
dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate has a molecular weight of 277.27 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate is sourced from PubChem (CID 121221515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).