2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid

C12H14N4O10 — CID 122583241

IUPAC2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)N(CC(=O)O)C2C1N(CC(=O)O)C(=O)N2CC(=O)O
InChIInChI=1S/C12H14N4O10/c17-5(18)1-13-9-10(15(11(13)25)3-7(21)22)16(4-8(23)24)12(26)14(9)2-6(19)20/h9-10H,1-4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyVFPJOERFTABCPB-UHFFFAOYSA-N
MW374.26 g/mol
LogP-2.55
Rot. Bonds8

About 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid

2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid (PubChem CID 122583241) has the molecular formula C12H14N4O10 and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid
PubChem CID122583241
Molecular FormulaC12H14N4O10
Molecular Weight374.26 g/mol
Exact Mass374.07
IUPAC Name2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)N(CC(=O)O)C2C1N(CC(=O)O)C(=O)N2CC(=O)O
InChIInChI=1S/C12H14N4O10/c17-5(18)1-13-9-10(15(11(13)25)3-7(21)22)16(4-8(23)24)12(26)14(9)2-6(19)20/h9-10H,1-4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyVFPJOERFTABCPB-UHFFFAOYSA-N
XLogP-2.55
TPSA196.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 5-2.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid (CID 122583241) is 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid is O=C(O)CN1C(=O)N(CC(=O)O)C2C1N(CC(=O)O)C(=O)N2CC(=O)O.
What is the InChIKey of 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid?
The InChIKey is VFPJOERFTABCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O10/c17-5(18)1-13-9-10(15(11(13)25)3-7(21)22)16(4-8(23)24)12(26)14(9)2-6(19)20/h9-10H,1-4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid?
2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid has a molecular weight of 374.26 g/mol, XLogP of -2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,6-tris(carboxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]acetic acid is sourced from PubChem (CID 122583241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).