3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid

C11H14N2O6 — CID 141136208

IUPAC3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(C(=O)O)(N(CC(=O)O)CC(=O)O)CC=C1
InChIInChI=1S/C11H14N2O6/c12-7-2-1-3-11(4-7,10(18)19)13(5-8(14)15)6-9(16)17/h1-2,4H,3,5-6,12H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyAJDBLTBAEFKASV-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.92
Rot. Bonds6

About 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid

3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141136208) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141136208
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(C(=O)O)(N(CC(=O)O)CC(=O)O)CC=C1
InChIInChI=1S/C11H14N2O6/c12-7-2-1-3-11(4-7,10(18)19)13(5-8(14)15)6-9(16)17/h1-2,4H,3,5-6,12H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyAJDBLTBAEFKASV-UHFFFAOYSA-N
XLogP-0.92
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid (CID 141136208) is 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid is NC1=CC(C(=O)O)(N(CC(=O)O)CC(=O)O)CC=C1.
What is the InChIKey of 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is AJDBLTBAEFKASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c12-7-2-1-3-11(4-7,10(18)19)13(5-8(14)15)6-9(16)17/h1-2,4H,3,5-6,12H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid?
3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 270.24 g/mol, XLogP of -0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[bis(carboxymethyl)amino]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141136208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).