[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate

C15H13BrN4O5 — CID 5056187

IUPAC[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(C=NNc2ccc([N+](=O)[O-])cn2)c(Br)cc1OC(C)=O
InChIInChI=1S/C15H13BrN4O5/c1-9(21)25-14-6-12(16)10(5-13(14)24-2)7-18-19-15-4-3-11(8-17-15)20(22)23/h3-8H,1-2H3,(H,17,19)
InChIKeyLFMDUSXICIOTRC-UHFFFAOYSA-N
MW409.20 g/mol
LogP3.13
Rot. Bonds6

About [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate

[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate (PubChem CID 5056187) has the molecular formula C15H13BrN4O5 and a molecular weight of 409.20 g/mol. Its IUPAC name is [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate
PubChem CID5056187
Molecular FormulaC15H13BrN4O5
Molecular Weight409.20 g/mol
Exact Mass408.01
IUPAC Name[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(C=NNc2ccc([N+](=O)[O-])cn2)c(Br)cc1OC(C)=O
InChIInChI=1S/C15H13BrN4O5/c1-9(21)25-14-6-12(16)10(5-13(14)24-2)7-18-19-15-4-3-11(8-17-15)20(22)23/h3-8H,1-2H3,(H,17,19)
InChIKeyLFMDUSXICIOTRC-UHFFFAOYSA-N
XLogP3.13
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 53.13
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
[5-bromo-2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383922
2,3-dibromo-6-ethoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3744788
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
CID 3813086
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 6081943
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3717617
[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3645507
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5143494
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate (CID 5056187) is [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate is COc1cc(C=NNc2ccc([N+](=O)[O-])cn2)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is LFMDUSXICIOTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O5/c1-9(21)25-14-6-12(16)10(5-13(14)24-2)7-18-19-15-4-3-11(8-17-15)20(22)23/h3-8H,1-2H3,(H,17,19).
What are the key properties of [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate?
[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 409.20 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 5056187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).