2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate

C13H8BrN4O4- — CID 6887735

IUPAC2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1cncc(Br)c1
InChIInChI=1S/C13H9BrN4O4/c14-10-3-9(5-15-7-10)13(20)17-16-6-8-4-11(18(21)22)1-2-12(8)19/h1-7,19H,(H,17,20)/p-1/b16-6+
InChIKeyMECAUOJAQNTLGD-OMCISZLKSA-M
MW364.14 g/mol
LogP1.59
Rot. Bonds4

About 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate

2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 6887735) has the molecular formula C13H8BrN4O4- and a molecular weight of 364.14 g/mol. Its IUPAC name is 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID6887735
Molecular FormulaC13H8BrN4O4-
Molecular Weight364.14 g/mol
Exact Mass362.97
IUPAC Name2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1cncc(Br)c1
InChIInChI=1S/C13H9BrN4O4/c14-10-3-9(5-15-7-10)13(20)17-16-6-8-4-11(18(21)22)1-2-12(8)19/h1-7,19H,(H,17,20)/p-1/b16-6+
InChIKeyMECAUOJAQNTLGD-OMCISZLKSA-M
XLogP1.59
TPSA120.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 5113934
2-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 135582503
5-bromo-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 5404739
5-bromo-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 6899822
[4-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenyl] acetate
CID 4570521
N-[(2-fluoro-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 830822
N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3478213
5-bromo-N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 51042921
5-bromo-N-[(4-methoxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3359702
5-bromo-N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]pyridine-3-carboxamide
CID 136739125
N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 5401153
5-bromo-N-[(Z)-(4-fluorophenyl)methylideneamino]pyridine-3-carboxamide
CID 6311396

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate (CID 6887735) is 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1cncc(Br)c1.
What is the InChIKey of 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is MECAUOJAQNTLGD-OMCISZLKSA-M. The full InChI is InChI=1S/C13H9BrN4O4/c14-10-3-9(5-15-7-10)13(20)17-16-6-8-4-11(18(21)22)1-2-12(8)19/h1-7,19H,(H,17,20)/p-1/b16-6+.
What are the key properties of 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate?
2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 364.14 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 6887735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).