[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

C19H14BrN3O5 — CID 5458091

IUPAC[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N\NC(=O)c2cncc(Br)c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C19H14BrN3O5/c1-26-17-7-12(4-5-15(17)28-19(25)16-3-2-6-27-16)9-22-23-18(24)13-8-14(20)11-21-10-13/h2-11H,1H3,(H,23,24)/b22-9-
InChIKeyFCTHXSVYRYXBKU-AFPJDJCSSA-N
MW444.24 g/mol
LogP3.43
Rot. Bonds6

About [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 5458091) has the molecular formula C19H14BrN3O5 and a molecular weight of 444.24 g/mol. Its IUPAC name is [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID5458091
Molecular FormulaC19H14BrN3O5
Molecular Weight444.24 g/mol
Exact Mass443.01
IUPAC Name[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N\NC(=O)c2cncc(Br)c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C19H14BrN3O5/c1-26-17-7-12(4-5-15(17)28-19(25)16-3-2-6-27-16)9-22-23-18(24)13-8-14(20)11-21-10-13/h2-11H,1H3,(H,23,24)/b22-9-
InChIKeyFCTHXSVYRYXBKU-AFPJDJCSSA-N
XLogP3.43
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
5-bromo-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 5437060
5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 1048926
[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126230370
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5151855
[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6910011
[4-[(E)-[(2,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6901989
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]furan-2-carboxamide
CID 21370277
5-bromo-N-[(4-methoxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3359702
[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
CID 23822868

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 5458091) is [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(/C=N\NC(=O)c2cncc(Br)c2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is FCTHXSVYRYXBKU-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H14BrN3O5/c1-26-17-7-12(4-5-15(17)28-19(25)16-3-2-6-27-16)9-22-23-18(24)13-8-14(20)11-21-10-13/h2-11H,1H3,(H,23,24)/b22-9-.
What are the key properties of [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 444.24 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 5458091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).