(E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide

C17H16BrN3O5 — CID 167495872

IUPAC(E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CBr)ccc1Oc1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O5/c1-11-8-13(21(23)24)17(19-10-11)26-14-6-5-12(9-15(14)25-2)20-16(22)4-3-7-18/h3-6,8-10H,7H2,1-2H3,(H,20,22)/b4-3+
InChIKeyLLPIRIGWBUPKAU-ONEGZZNKSA-N
MW422.24 g/mol
LogP3.99
Rot. Bonds7

About (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide

(E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide (PubChem CID 167495872) has the molecular formula C17H16BrN3O5 and a molecular weight of 422.24 g/mol. Its IUPAC name is (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide
PubChem CID167495872
Molecular FormulaC17H16BrN3O5
Molecular Weight422.24 g/mol
Exact Mass421.03
IUPAC Name(E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CBr)ccc1Oc1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O5/c1-11-8-13(21(23)24)17(19-10-11)26-14-6-5-12(9-15(14)25-2)20-16(22)4-3-7-18/h3-6,8-10H,7H2,1-2H3,(H,20,22)/b4-3+
InChIKeyLLPIRIGWBUPKAU-ONEGZZNKSA-N
XLogP3.99
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide
CID 167495922
(E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide
CID 167495751
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate
CID 167495740
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880
5-bromo-2-(4-ethyl-2-methoxyphenoxy)-3-nitropyridine
CID 107667629
2-methyl-3-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenol
CID 66280066
5-methyl-3-nitro-2-phenoxypyridine
CID 143610713
N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5055275
(E)-3-(4-hydroxyphenyl)-N-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 84552248
N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 1223760
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide
CID 167495896

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide?
The IUPAC name of (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide (CID 167495872) is (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide is COc1cc(NC(=O)/C=C/CBr)ccc1Oc1ncc(C)cc1[N+](=O)[O-].
What is the InChIKey of (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide?
The InChIKey is LLPIRIGWBUPKAU-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H16BrN3O5/c1-11-8-13(21(23)24)17(19-10-11)26-14-6-5-12(9-15(14)25-2)20-16(22)4-3-7-18/h3-6,8-10H,7H2,1-2H3,(H,20,22)/b4-3+.
What are the key properties of (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide?
(E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide has a molecular weight of 422.24 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide is sourced from PubChem (CID 167495872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).