[2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate

C18H11BrN4O6 — CID 4620252

IUPAC[2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C(NN=Cc1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccco1)c1ccncc1
InChIInChI=1S/C18H11BrN4O6/c19-14-9-13(23(26)27)8-12(16(14)29-18(25)15-2-1-7-28-15)10-21-22-17(24)11-3-5-20-6-4-11/h1-10H,(H,22,24)
InChIKeyJKSCBPCNDSSULH-UHFFFAOYSA-N
MW459.21 g/mol
LogP3.33
Rot. Bonds6

About [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate

[2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 4620252) has the molecular formula C18H11BrN4O6 and a molecular weight of 459.21 g/mol. Its IUPAC name is [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID4620252
Molecular FormulaC18H11BrN4O6
Molecular Weight459.21 g/mol
Exact Mass457.99
IUPAC Name[2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C(NN=Cc1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccco1)c1ccncc1
InChIInChI=1S/C18H11BrN4O6/c19-14-9-13(23(26)27)8-12(16(14)29-18(25)15-2-1-7-28-15)10-21-22-17(24)11-3-5-20-6-4-11/h1-10H,(H,22,24)
InChIKeyJKSCBPCNDSSULH-UHFFFAOYSA-N
XLogP3.33
TPSA136.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.21
LogP ≤ 53.33
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-bromo-6-[[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 5113934
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
CID 126223494
[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126229299
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135479212
[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 6058825
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126226562
N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 5401153
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
CID 126228378
[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 6241633

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate (CID 4620252) is [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate is O=C(NN=Cc1cc([N+](=O)[O-])cc(Br)c1OC(=O)c1ccco1)c1ccncc1.
What is the InChIKey of [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is JKSCBPCNDSSULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4O6/c19-14-9-13(23(26)27)8-12(16(14)29-18(25)15-2-1-7-28-15)10-21-22-17(24)11-3-5-20-6-4-11/h1-10H,(H,22,24).
What are the key properties of [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
[2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 459.21 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-nitro-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 4620252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).