2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid

C8H14N2O9 — CID 173467426

IUPAC2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid
SMILESN=C=O.N=C=O.O=C(O)COCC(=O)O.OCCO
InChIInChI=1S/C4H6O5.C2H6O2.2CHNO/c5-3(6)1-9-2-4(7)8;3-1-2-4;2*2-1-3/h1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2;2*2H
InChIKeyQHIFBHLJWWMTKJ-UHFFFAOYSA-N
MW282.20 g/mol
LogP-2.05
Rot. Bonds5

About 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid

2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid (PubChem CID 173467426) has the molecular formula C8H14N2O9 and a molecular weight of 282.20 g/mol. Its IUPAC name is 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid
PubChem CID173467426
Molecular FormulaC8H14N2O9
Molecular Weight282.20 g/mol
Exact Mass282.07
IUPAC Name2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid
SMILESN=C=O.N=C=O.O=C(O)COCC(=O)O.OCCO
InChIInChI=1S/C4H6O5.C2H6O2.2CHNO/c5-3(6)1-9-2-4(7)8;3-1-2-4;2*2-1-3/h1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2;2*2H
InChIKeyQHIFBHLJWWMTKJ-UHFFFAOYSA-N
XLogP-2.05
TPSA206.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.20
LogP ≤ 5-2.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(carboxymethoxy)acetic acid;sulfane
CID 158807579
2-(carboxymethoxy)acetic acid;hydrochloride
CID 174705448
2-(2-hydroxyprop-2-enoxy)acetic acid
CID 59294122
2-(2-chloroprop-2-enoxy)acetic acid
CID 112692961
isocyanic acid;pentanedioic acid
CID 172714238
2-ethoxyacetic acid
CID 159744705
2-(fluoromethoxy)acetic acid
CID 162467662
isocyanic acid;propan-1-ol
CID 87862786
2-[3-(carboxymethoxy)-2,2-bis(carboxymethoxymethyl)propoxy]acetic acid
CID 12729088
2-[2-(carboxymethoxyamino)ethylamino]oxyacetic acid
CID 87407867
carbonic acid;2-ethoxyacetic acid
CID 174869478
ethane-1,2-diol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene;bis(2-sulfanylacetic acid)
CID 174591214

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid?
The IUPAC name of 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid (CID 173467426) is 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid.
What is the SMILES notation for 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid?
The canonical SMILES for 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid is N=C=O.N=C=O.O=C(O)COCC(=O)O.OCCO.
What is the InChIKey of 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid?
The InChIKey is QHIFBHLJWWMTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.C2H6O2.2CHNO/c5-3(6)1-9-2-4(7)8;3-1-2-4;2*2-1-3/h1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2;2*2H.
What are the key properties of 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid?
2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid has a molecular weight of 282.20 g/mol, XLogP of -2.05, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)acetic acid;ethane-1,2-diol;isocyanic acid is sourced from PubChem (CID 173467426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).