N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C17H13BrN4O6 — CID 6079730

IUPACN-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN4O6/c18-12-3-1-10(5-13(12)22(25)26)7-20-21-16(23)8-19-17(24)11-2-4-14-15(6-11)28-9-27-14/h1-7H,8-9H2,(H,19,24)(H,21,23)/b20-7-
InChIKeyRJZMWQABLPXMGM-SCDVKCJHSA-N
MW449.22 g/mol
LogP1.97
Rot. Bonds6

About N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 6079730) has the molecular formula C17H13BrN4O6 and a molecular weight of 449.22 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID6079730
Molecular FormulaC17H13BrN4O6
Molecular Weight449.22 g/mol
Exact Mass448.00
IUPAC NameN-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C\c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN4O6/c18-12-3-1-10(5-13(12)22(25)26)7-20-21-16(23)8-19-17(24)11-2-4-14-15(6-11)28-9-27-14/h1-7H,8-9H2,(H,19,24)(H,21,23)/b20-7-
InChIKeyRJZMWQABLPXMGM-SCDVKCJHSA-N
XLogP1.97
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-[2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136870213
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
N-[2-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3454071
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4589331
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
N-[2-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4017798
N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3940374
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 6079730) is N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C\c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RJZMWQABLPXMGM-SCDVKCJHSA-N. The full InChI is InChI=1S/C17H13BrN4O6/c18-12-3-1-10(5-13(12)22(25)26)7-20-21-16(23)8-19-17(24)11-2-4-14-15(6-11)28-9-27-14/h1-7H,8-9H2,(H,19,24)(H,21,23)/b20-7-.
What are the key properties of N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 449.22 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6079730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).