[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C21H15N3O5 — CID 1206119

IUPAC[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1cccnc1
InChIInChI=1S/C21H15N3O5/c25-20(16-2-1-9-22-12-16)24-23-11-14-3-6-17(7-4-14)29-21(26)15-5-8-18-19(10-15)28-13-27-18/h1-12H,13H2,(H,24,25)
InChIKeyAUZZOBNGCDIHLR-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.79
Rot. Bonds5

About [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 1206119) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID1206119
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1cccnc1
InChIInChI=1S/C21H15N3O5/c25-20(16-2-1-9-22-12-16)24-23-11-14-3-6-17(7-4-14)29-21(26)15-5-8-18-19(10-15)28-13-27-18/h1-12H,13H2,(H,24,25)
InChIKeyAUZZOBNGCDIHLR-UHFFFAOYSA-N
XLogP2.79
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.79
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

[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
[4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5369591
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 4522806
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-3-carboxamide
CID 6898640
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 6279141
[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
[4-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5497419
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727

Frequently Asked Questions

What is the IUPAC name of [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 1206119) is [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(NN=Cc1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1cccnc1.
What is the InChIKey of [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is AUZZOBNGCDIHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c25-20(16-2-1-9-22-12-16)24-23-11-14-3-6-17(7-4-14)29-21(26)15-5-8-18-19(10-15)28-13-27-18/h1-12H,13H2,(H,24,25).
What are the key properties of [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 1206119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).