2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid

C13H15N3O8 — CID 136786717

IUPAC2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid
SMILESCCOc1cc(/C=N\N(CC(=O)O)CC(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H15N3O8/c1-2-24-10-4-8(3-9(13(10)21)16(22)23)5-14-15(6-11(17)18)7-12(19)20/h3-5,21H,2,6-7H2,1H3,(H,17,18)(H,19,20)/b14-5-
InChIKeyCGYBBESIAMYLGQ-RZNTYIFUSA-N
MW341.28 g/mol
LogP0.50
Rot. Bonds9

About 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid

2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid (PubChem CID 136786717) has the molecular formula C13H15N3O8 and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid
PubChem CID136786717
Molecular FormulaC13H15N3O8
Molecular Weight341.28 g/mol
Exact Mass341.09
IUPAC Name2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid
SMILESCCOc1cc(/C=N\N(CC(=O)O)CC(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H15N3O8/c1-2-24-10-4-8(3-9(13(10)21)16(22)23)5-14-15(6-11(17)18)7-12(19)20/h3-5,21H,2,6-7H2,1H3,(H,17,18)(H,19,20)/b14-5-
InChIKeyCGYBBESIAMYLGQ-RZNTYIFUSA-N
XLogP0.50
TPSA162.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315
2-[[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
CID 110507039
2-ethoxy-6-nitro-4-(phenyliminomethyl)phenol
CID 137059464
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
2-ethoxy-6-nitro-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135891680
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
(NZ)-N-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873760
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid (CID 136786717) is 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid is CCOc1cc(/C=N\N(CC(=O)O)CC(=O)O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid?
The InChIKey is CGYBBESIAMYLGQ-RZNTYIFUSA-N. The full InChI is InChI=1S/C13H15N3O8/c1-2-24-10-4-8(3-9(13(10)21)16(22)23)5-14-15(6-11(17)18)7-12(19)20/h3-5,21H,2,6-7H2,1H3,(H,17,18)(H,19,20)/b14-5-.
What are the key properties of 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid?
2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid has a molecular weight of 341.28 g/mol, XLogP of 0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid is sourced from PubChem (CID 136786717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).