methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate

C15H12I2N4O5 — CID 126108025

IUPACmethyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc1I
InChIInChI=1S/C15H12I2N4O5/c1-25-13(22)8-26-14-10(16)5-9(6-11(14)17)7-19-20-15-12(21(23)24)3-2-4-18-15/h2-7H,8H2,1H3,(H,18,20)/b19-7-
InChIKeyQLICYPOAIAVTGL-GXHLCREISA-N
MW582.09 g/mol
LogP3.20
Rot. Bonds7

About methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126108025) has the molecular formula C15H12I2N4O5 and a molecular weight of 582.09 g/mol. Its IUPAC name is methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126108025
Molecular FormulaC15H12I2N4O5
Molecular Weight582.09 g/mol
Exact Mass581.89
IUPAC Namemethyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(I)cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc1I
InChIInChI=1S/C15H12I2N4O5/c1-25-13(22)8-26-14-10(16)5-9(6-11(14)17)7-19-20-15-12(21(23)24)3-2-4-18-15/h2-7H,8H2,1H3,(H,18,20)/b19-7-
InChIKeyQLICYPOAIAVTGL-GXHLCREISA-N
XLogP3.20
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.09
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126080640
N-[(Z)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126108928
2-[[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126101561
2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126109189
4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126106396
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126375860
2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135642188
N-[(Z)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126071392
ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126078647
N-[(Z)-(4-fluorophenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126106016
5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 4536283
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126114153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126108025) is methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1c(I)cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc1I.
What is the InChIKey of methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is QLICYPOAIAVTGL-GXHLCREISA-N. The full InChI is InChI=1S/C15H12I2N4O5/c1-25-13(22)8-26-14-10(16)5-9(6-11(14)17)7-19-20-15-12(21(23)24)3-2-4-18-15/h2-7H,8H2,1H3,(H,18,20)/b19-7-.
What are the key properties of methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 582.09 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126108025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).