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

C12H13BrN2O6 — CID 110506991

IUPAC2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
SMILESCOc1ccc(/C=N\N(CC(=O)O)CC(=O)O)c(Br)c1O
InChIInChI=1S/C12H13BrN2O6/c1-21-8-3-2-7(11(13)12(8)20)4-14-15(5-9(16)17)6-10(18)19/h2-4,20H,5-6H2,1H3,(H,16,17)(H,18,19)/b14-4-
InChIKeyYQSGWXJCMUFHMJ-CPSFFCFKSA-N
MW361.15 g/mol
LogP0.97
Rot. Bonds7

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

2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid (PubChem CID 110506991) has the molecular formula C12H13BrN2O6 and a molecular weight of 361.15 g/mol. Its IUPAC name is 2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
PubChem CID110506991
Molecular FormulaC12H13BrN2O6
Molecular Weight361.15 g/mol
Exact Mass360.00
IUPAC Name2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
SMILESCOc1ccc(/C=N\N(CC(=O)O)CC(=O)O)c(Br)c1O
InChIInChI=1S/C12H13BrN2O6/c1-21-8-3-2-7(11(13)12(8)20)4-14-15(5-9(16)17)6-10(18)19/h2-4,20H,5-6H2,1H3,(H,16,17)(H,18,19)/b14-4-
InChIKeyYQSGWXJCMUFHMJ-CPSFFCFKSA-N
XLogP0.97
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
CID 110506957
2-[carboxymethyl-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]amino]acetic acid
CID 110507010
2-bromo-6-methoxy-3-[(Z)-2-methoxyethenyl]phenol
CID 125485258
3-(3-bromo-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84810610
2-bromo-3-chloro-6-methoxyphenol
CID 84700321
2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
2-(2-bromo-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84806650
2-[carboxymethyl-[(Z)-(3-hydroxyphenyl)methylideneamino]amino]acetic acid
CID 110507165
2-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787784
N-[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523669
2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid
CID 110507065
2-bromo-6-methoxy-3-[(Z)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110530598

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid (CID 110506991) is 2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid is COc1ccc(/C=N\N(CC(=O)O)CC(=O)O)c(Br)c1O.
What is the InChIKey of 2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
The InChIKey is YQSGWXJCMUFHMJ-CPSFFCFKSA-N. The full InChI is InChI=1S/C12H13BrN2O6/c1-21-8-3-2-7(11(13)12(8)20)4-14-15(5-9(16)17)6-10(18)19/h2-4,20H,5-6H2,1H3,(H,16,17)(H,18,19)/b14-4-.
What are the key properties of 2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid?
2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid has a molecular weight of 361.15 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 110506991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).