2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid

C8H9NO7 — CID 175228620

IUPAC2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid
SMILESN#CCOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H9NO7/c9-1-2-16-8(7(14)15,3-5(10)11)4-6(12)13/h2-4H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyQGFBJKHUJJPMFJ-UHFFFAOYSA-N
MW231.16 g/mol
LogP-0.70
Rot. Bonds7

About 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid

2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid (PubChem CID 175228620) has the molecular formula C8H9NO7 and a molecular weight of 231.16 g/mol. Its IUPAC name is 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid
PubChem CID175228620
Molecular FormulaC8H9NO7
Molecular Weight231.16 g/mol
Exact Mass231.04
IUPAC Name2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid
SMILESN#CCOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H9NO7/c9-1-2-16-8(7(14)15,3-5(10)11)4-6(12)13/h2-4H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyQGFBJKHUJJPMFJ-UHFFFAOYSA-N
XLogP-0.70
TPSA144.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hydroxymethoxy)propane-1,2,3-tricarboxylic acid
CID 88843175
2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
CID 58640862
2-(2-hydroxyethoxy)propane-1,2,3-tricarboxylic acid
CID 57221790
sodium;2-chlorooxypropane-1,2,3-tricarboxylic acid;hydride
CID 173100482
cyanomethyl hydrogen carbonate
CID 18508970
magnesium;hydride;2-hydroperoxypropane-1,2,3-tricarboxylic acid
CID 173025437
disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid
CID 175275851
2-(2-hydroxyethoxy)ethanol;2-methoxypropane-1,2,3-tricarboxylic acid
CID 87565303
2-docos-21-enoxypropane-1,2,3-tricarboxylic acid
CID 101478703
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid
CID 54454570
2-carboxyoxypropane-1,2,3-tricarboxylic acid;dihydroxy(dioxo)molybdenum;hydrogen peroxide
CID 87735288

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid (CID 175228620) is 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid is N#CCOC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid?
The InChIKey is QGFBJKHUJJPMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO7/c9-1-2-16-8(7(14)15,3-5(10)11)4-6(12)13/h2-4H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid?
2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid has a molecular weight of 231.16 g/mol, XLogP of -0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175228620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).