2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid

C7H11N3O4 — CID 54357780

IUPAC2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid
SMILESO=C(O)CN1C=NCN(CC(=O)O)C1
InChIInChI=1S/C7H11N3O4/c11-6(12)1-9-3-8-4-10(5-9)2-7(13)14/h3H,1-2,4-5H2,(H,11,12)(H,13,14)
InChIKeyUKIJQQVFJNSJDN-UHFFFAOYSA-N
MW201.18 g/mol
LogP-1.28
Rot. Bonds4

About 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid

2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid (PubChem CID 54357780) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid
PubChem CID54357780
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid
SMILESO=C(O)CN1C=NCN(CC(=O)O)C1
InChIInChI=1S/C7H11N3O4/c11-6(12)1-9-3-8-4-10(5-9)2-7(13)14/h3H,1-2,4-5H2,(H,11,12)(H,13,14)
InChIKeyUKIJQQVFJNSJDN-UHFFFAOYSA-N
XLogP-1.28
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid (CID 54357780) is 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid is O=C(O)CN1C=NCN(CC(=O)O)C1.
What is the InChIKey of 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid?
The InChIKey is UKIJQQVFJNSJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c11-6(12)1-9-3-8-4-10(5-9)2-7(13)14/h3H,1-2,4-5H2,(H,11,12)(H,13,14).
What are the key properties of 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid?
2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid has a molecular weight of 201.18 g/mol, XLogP of -1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-2,4-dihydro-1,3,5-triazin-3-yl]acetic acid is sourced from PubChem (CID 54357780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).