ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate

C16H14BrClN4O5 — CID 6262759

IUPACethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br
InChIInChI=1S/C16H14BrClN4O5/c1-2-26-15(23)9-27-16-12(17)5-10(6-13(16)18)7-20-21-14-4-3-11(8-19-14)22(24)25/h3-8H,2,9H2,1H3,(H,19,21)/b20-7-
InChIKeyKODMVWGBKAJPTB-SCDVKCJHSA-N
MW457.67 g/mol
LogP3.79
Rot. Bonds8

About ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 6262759) has the molecular formula C16H14BrClN4O5 and a molecular weight of 457.67 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID6262759
Molecular FormulaC16H14BrClN4O5
Molecular Weight457.67 g/mol
Exact Mass455.98
IUPAC Nameethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br
InChIInChI=1S/C16H14BrClN4O5/c1-2-26-15(23)9-27-16-12(17)5-10(6-13(16)18)7-20-21-14-4-3-11(8-19-14)22(24)25/h3-8H,2,9H2,1H3,(H,19,21)/b20-7-
InChIKeyKODMVWGBKAJPTB-SCDVKCJHSA-N
XLogP3.79
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 124556865
N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 21209414
2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 3715829
[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3645506
4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5143494
2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137064603
2-ethoxy-6-iodo-4-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137152057
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648
2,3-dibromo-6-ethoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3744788
ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6108133

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate (CID 6262759) is ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is KODMVWGBKAJPTB-SCDVKCJHSA-N. The full InChI is InChI=1S/C16H14BrClN4O5/c1-2-26-15(23)9-27-16-12(17)5-10(6-13(16)18)7-20-21-14-4-3-11(8-19-14)22(24)25/h3-8H,2,9H2,1H3,(H,19,21)/b20-7-.
What are the key properties of ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 457.67 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 6262759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).