N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide

C20H16BrN3O4 — CID 21370500

IUPACN-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
SMILESCc1ccc(-c2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)cc1Br
InChIInChI=1S/C20H16BrN3O4/c1-13-2-5-15(11-18(13)21)19-9-8-17(28-19)12-22-23-20(25)10-14-3-6-16(7-4-14)24(26)27/h2-9,11-12H,10H2,1H3,(H,23,25)/b22-12+
InChIKeyGKRHOHIVLFTDGF-WSDLNYQXSA-N
MW442.27 g/mol
LogP4.62
Rot. Bonds6

About N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide

N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide (PubChem CID 21370500) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
PubChem CID21370500
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC NameN-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
SMILESCc1ccc(-c2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)cc1Br
InChIInChI=1S/C20H16BrN3O4/c1-13-2-5-15(11-18(13)21)19-9-8-17(28-19)12-22-23-20(25)10-14-3-6-16(7-4-14)24(26)27/h2-9,11-12H,10H2,1H3,(H,23,25)/b22-12+
InChIKeyGKRHOHIVLFTDGF-WSDLNYQXSA-N
XLogP4.62
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379953
N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126151109
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 5333773
2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3398773
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5441243
ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94846269
N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 126373501
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657665
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide (CID 21370500) is N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide is Cc1ccc(-c2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)o2)cc1Br.
What is the InChIKey of N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide?
The InChIKey is GKRHOHIVLFTDGF-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c1-13-2-5-15(11-18(13)21)19-9-8-17(28-19)12-22-23-20(25)10-14-3-6-16(7-4-14)24(26)27/h2-9,11-12H,10H2,1H3,(H,23,25)/b22-12+.
What are the key properties of N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide?
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide has a molecular weight of 442.27 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 21370500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).