2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid

C16H15BrN4O6 — CID 126109189

IUPAC2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)O
InChIInChI=1S/C16H15BrN4O6/c1-2-26-13-7-10(6-11(17)15(13)27-9-14(22)23)8-19-20-16-12(21(24)25)4-3-5-18-16/h3-8H,2,9H2,1H3,(H,18,20)(H,22,23)/b19-8-
InChIKeyULKPVLPFRZHHRE-UWVJOHFNSA-N
MW439.22 g/mol
LogP3.06
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126109189) has the molecular formula C16H15BrN4O6 and a molecular weight of 439.22 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126109189
Molecular FormulaC16H15BrN4O6
Molecular Weight439.22 g/mol
Exact Mass438.02
IUPAC Name2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)O
InChIInChI=1S/C16H15BrN4O6/c1-2-26-13-7-10(6-11(17)15(13)27-9-14(22)23)8-19-20-16-12(21(24)25)4-3-5-18-16/h3-8H,2,9H2,1H3,(H,18,20)(H,22,23)/b19-8-
InChIKeyULKPVLPFRZHHRE-UWVJOHFNSA-N
XLogP3.06
TPSA136.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 53.06
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126111819
2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5200719
2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135642188
ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126078647
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126106267
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126112614
2,3-dibromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137076452
methyl 2-[2,6-diiodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126108025
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549994
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126075203
2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4575031
2-[2-bromo-6-ethoxy-4-[(Z)-hydroxyiminomethyl]phenoxy]acetic acid
CID 5412063

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126109189) is 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is ULKPVLPFRZHHRE-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H15BrN4O6/c1-2-26-13-7-10(6-11(17)15(13)27-9-14(22)23)8-19-20-16-12(21(24)25)4-3-5-18-16/h3-8H,2,9H2,1H3,(H,18,20)(H,22,23)/b19-8-.
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 439.22 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126109189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).