[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate

C22H13Br2N3O5 — CID 134693831

IUPAC[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate
SMILESN#Cc1ccccc1C(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28)
InChIKeyPYKOCDMESJAHAB-UHFFFAOYSA-N
MW559.17 g/mol
LogP5.14
Rot. Bonds6

About [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate

[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate (PubChem CID 134693831) has the molecular formula C22H13Br2N3O5 and a molecular weight of 559.17 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate
PubChem CID134693831
Molecular FormulaC22H13Br2N3O5
Molecular Weight559.17 g/mol
Exact Mass556.92
IUPAC Name[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate
SMILESN#Cc1ccccc1C(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28)
InChIKeyPYKOCDMESJAHAB-UHFFFAOYSA-N
XLogP5.14
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.17
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide
CID 134693836
[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate
CID 2237882
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 54785579
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 62951005
[2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate
CID 134140579
[2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate
CID 2835899
2-nitro-N-[(2-phenoxyphenyl)methyl]benzamide
CID 60599991
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
CID 103110629

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate?
The IUPAC name of [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate (CID 134693831) is [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate?
The canonical SMILES for [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate is N#Cc1ccccc1C(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate?
The InChIKey is PYKOCDMESJAHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28).
What are the key properties of [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate?
[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate has a molecular weight of 559.17 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate is sourced from PubChem (CID 134693831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).