2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid

C6H13Cl2NO5 — CID 134540684

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid
SMILESNC(CO)(CO)CO.O=C(O)C(Cl)Cl
InChIInChI=1S/C4H11NO3.C2H2Cl2O2/c5-4(1-6,2-7)3-8;3-1(4)2(5)6/h6-8H,1-3,5H2;1H,(H,5,6)
InChIKeyUNVHBAUPGFAZIJ-UHFFFAOYSA-N
MW250.08 g/mol
LogP-1.46
Rot. Bonds4

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid (PubChem CID 134540684) has the molecular formula C6H13Cl2NO5 and a molecular weight of 250.08 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid
PubChem CID134540684
Molecular FormulaC6H13Cl2NO5
Molecular Weight250.08 g/mol
Exact Mass249.02
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid
SMILESNC(CO)(CO)CO.O=C(O)C(Cl)Cl
InChIInChI=1S/C4H11NO3.C2H2Cl2O2/c5-4(1-6,2-7)3-8;3-1(4)2(5)6/h6-8H,1-3,5H2;1H,(H,5,6)
InChIKeyUNVHBAUPGFAZIJ-UHFFFAOYSA-N
XLogP-1.46
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tetrakis(2-aminoacetic acid);2-amino-2-(hydroxymethyl)propane-1,3-diol
CID 157174364
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-propylpentanoic acid
CID 15940218
CID 87493832
CID 87493832
2-amino-2-(hydroxymethyl)propane-1,3-diol;trihydrochloride
CID 19084655
bis(2,2-dichloroacetic acid);dihydrochloride
CID 173211247
lithium;2-amino-2-(hydroxymethyl)propane-1,3-diol;hydride
CID 173034607
2-amino-2-(hydroxymethyl)propane-1,3-diol;chloromethanol;methanamine
CID 88625079
2-amino-2-(hydroxymethyl)propane-1,3-diol;ethane-1,2-diamine
CID 22118202
2,2-dichloroacetic acid;2-(2-hydroxyethoxy)ethanol
CID 87519110
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] hydrogen carbonate
CID 130273883
2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-4-hydroxypent-3-en-2-one;samarium
CID 87252490
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol
CID 118498709

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid (CID 134540684) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid is NC(CO)(CO)CO.O=C(O)C(Cl)Cl.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid?
The InChIKey is UNVHBAUPGFAZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3.C2H2Cl2O2/c5-4(1-6,2-7)3-8;3-1(4)2(5)6/h6-8H,1-3,5H2;1H,(H,5,6).
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid has a molecular weight of 250.08 g/mol, XLogP of -1.46, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid is sourced from PubChem (CID 134540684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).