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

C16H12BrClN4O4 — CID 51061358

IUPAC3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12BrClN4O4/c17-12-3-1-2-10(6-12)16(24)19-9-15(23)21-20-8-11-7-13(22(25)26)4-5-14(11)18/h1-8H,9H2,(H,19,24)(H,21,23)/b20-8+
InChIKeyXGHALXVHSFEGCK-DNTJNYDQSA-N
MW439.65 g/mol
LogP2.89
Rot. Bonds6

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

3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 51061358) has the molecular formula C16H12BrClN4O4 and a molecular weight of 439.65 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID51061358
Molecular FormulaC16H12BrClN4O4
Molecular Weight439.65 g/mol
Exact Mass437.97
IUPAC Name3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12BrClN4O4/c17-12-3-1-2-10(6-12)16(24)19-9-15(23)21-20-8-11-7-13(22(25)26)4-5-14(11)18/h1-8H,9H2,(H,19,24)(H,21,23)/b20-8+
InChIKeyXGHALXVHSFEGCK-DNTJNYDQSA-N
XLogP2.89
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 52.89
H-Bond Donors ≤ 52
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

3-bromo-N-[2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6249030
3-fluoro-N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4195125
3-bromo-N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4316805
3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide
CID 4052966
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51061855
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 94847766
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 9016544
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 96881501
3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3871550

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 51061358) is 3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is XGHALXVHSFEGCK-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H12BrClN4O4/c17-12-3-1-2-10(6-12)16(24)19-9-15(23)21-20-8-11-7-13(22(25)26)4-5-14(11)18/h1-8H,9H2,(H,19,24)(H,21,23)/b20-8+.
What are the key properties of 3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 439.65 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 51061358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).