2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C20H14BrN3O6 — CID 1275206

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C20H14BrN3O6/c21-16-9-13(24(26)27)2-4-15(16)17-6-3-14(30-17)10-22-23-20(25)8-12-1-5-18-19(7-12)29-11-28-18/h1-7,9-10H,8,11H2,(H,23,25)
InChIKeyRRDQWJMZKNLJBV-UHFFFAOYSA-N
MW472.25 g/mol
LogP4.04
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 1275206) has the molecular formula C20H14BrN3O6 and a molecular weight of 472.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID1275206
Molecular FormulaC20H14BrN3O6
Molecular Weight472.25 g/mol
Exact Mass471.01
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C20H14BrN3O6/c21-16-9-13(24(26)27)2-4-15(16)17-6-3-14(30-17)10-22-23-20(25)8-12-1-5-18-19(7-12)29-11-28-18/h1-7,9-10H,8,11H2,(H,23,25)
InChIKeyRRDQWJMZKNLJBV-UHFFFAOYSA-N
XLogP4.04
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.25
LogP ≤ 54.04
H-Bond Donors ≤ 51
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

2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126090958
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 3747080
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126370444
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126368176
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370500
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036
1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea
CID 18529994
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6176282
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
CID 6154396

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 1275206) is 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is O=C(Cc1ccc2c(c1)OCO2)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is RRDQWJMZKNLJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O6/c21-16-9-13(24(26)27)2-4-15(16)17-6-3-14(30-17)10-22-23-20(25)8-12-1-5-18-19(7-12)29-11-28-18/h1-7,9-10H,8,11H2,(H,23,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 472.25 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 1275206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).