2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

C20H15BrN4O5 — CID 56697492

IUPAC2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H15BrN4O5/c21-17-7-2-1-6-16(17)20(27)22-12-19(26)24-23-11-15-8-9-18(30-15)13-4-3-5-14(10-13)25(28)29/h1-11H,12H2,(H,22,27)(H,24,26)/b23-11+
InChIKeyYUUGKZTWRQCIGH-FOKLQQMPSA-N
MW471.27 g/mol
LogP3.50
Rot. Bonds7

About 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 56697492) has the molecular formula C20H15BrN4O5 and a molecular weight of 471.27 g/mol. Its IUPAC name is 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID56697492
Molecular FormulaC20H15BrN4O5
Molecular Weight471.27 g/mol
Exact Mass470.02
IUPAC Name2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H15BrN4O5/c21-17-7-2-1-6-16(17)20(27)22-12-19(26)24-23-11-15-8-9-18(30-15)13-4-3-5-14(10-13)25(28)29/h1-11H,12H2,(H,22,27)(H,24,26)/b23-11+
InChIKeyYUUGKZTWRQCIGH-FOKLQQMPSA-N
XLogP3.50
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-bromonaphthalen-1-yl)-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3520761
2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 4914226
2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 56693829
2-bromo-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 17245307
2-naphthalen-2-yloxy-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1237523
methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 17245292
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 831247
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657665
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
2-(4-chlorophenoxy)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 7035809
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846741

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 56697492) is 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is YUUGKZTWRQCIGH-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H15BrN4O5/c21-17-7-2-1-6-16(17)20(27)22-12-19(26)24-23-11-15-8-9-18(30-15)13-4-3-5-14(10-13)25(28)29/h1-11H,12H2,(H,22,27)(H,24,26)/b23-11+.
What are the key properties of 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 471.27 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 56697492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).