2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane

C7H11NO9 — CID 87358065

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane
SMILESC[N+](=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.CH3NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3
InChIKeyMGVVFANWOPFGIN-UHFFFAOYSA-N
MW253.16 g/mol
LogP-1.36
Rot. Bonds5

About 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane

2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane (PubChem CID 87358065) has the molecular formula C7H11NO9 and a molecular weight of 253.16 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane
PubChem CID87358065
Molecular FormulaC7H11NO9
Molecular Weight253.16 g/mol
Exact Mass253.04
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane
SMILESC[N+](=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.CH3NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3
InChIKeyMGVVFANWOPFGIN-UHFFFAOYSA-N
XLogP-1.36
TPSA175.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

silver;2-hydroxypropane-1,2,3-tricarboxylic acid;nitrate
CID 161239794
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
CID 24997986
CID 24997986
CID 173004565
CID 173004565
carbonic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87148662

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane (CID 87358065) is 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane is C[N+](=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane?
The InChIKey is MGVVFANWOPFGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.CH3NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane?
2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane has a molecular weight of 253.16 g/mol, XLogP of -1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;nitromethane is sourced from PubChem (CID 87358065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).