2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid

C12H13BrN2O5 — CID 110506957

IUPAC2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
SMILESCOc1ccc(/C=N\N(CC(=O)O)CC(=O)O)cc1Br
InChIInChI=1S/C12H13BrN2O5/c1-20-10-3-2-8(4-9(10)13)5-14-15(6-11(16)17)7-12(18)19/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)/b14-5-
InChIKeyJIKDMDOCYPWEND-RZNTYIFUSA-N
MW345.15 g/mol
LogP1.26
Rot. Bonds7

About 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid

2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid (PubChem CID 110506957) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
PubChem CID110506957
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
SMILESCOc1ccc(/C=N\N(CC(=O)O)CC(=O)O)cc1Br
InChIInChI=1S/C12H13BrN2O5/c1-20-10-3-2-8(4-9(10)13)5-14-15(6-11(16)17)7-12(18)19/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)/b14-5-
InChIKeyJIKDMDOCYPWEND-RZNTYIFUSA-N
XLogP1.26
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
CID 110506991
2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid
CID 110507065
2-[carboxymethyl-[(Z)-(3-hydroxyphenyl)methylideneamino]amino]acetic acid
CID 110507165
1-(3-bromo-4-methoxyphenyl)-N-methoxymethanimine
CID 4181314
2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid
CID 110506998
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 3930747
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 4014434
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061232
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8900453
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]aniline
CID 6073337

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid (CID 110506957) is 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid is COc1ccc(/C=N\N(CC(=O)O)CC(=O)O)cc1Br.
What is the InChIKey of 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
The InChIKey is JIKDMDOCYPWEND-RZNTYIFUSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-20-10-3-2-8(4-9(10)13)5-14-15(6-11(16)17)7-12(18)19/h2-5H,6-7H2,1H3,(H,16,17)(H,18,19)/b14-5-.
What are the key properties of 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid has a molecular weight of 345.15 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 110506957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).