[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate

C21H14Br2N2O5 — CID 2237882

IUPAC[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate
SMILESO=C(NCc1cc(Br)cc(Br)c1OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H14Br2N2O5/c22-16-9-15(12-24-20(26)13-5-2-1-3-6-13)19(18(23)11-16)30-21(27)14-7-4-8-17(10-14)25(28)29/h1-11H,12H2,(H,24,26)
InChIKeyMVHMQBYQUVONJG-UHFFFAOYSA-N
MW534.16 g/mol
LogP5.27
Rot. Bonds6

About [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate

[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate (PubChem CID 2237882) has the molecular formula C21H14Br2N2O5 and a molecular weight of 534.16 g/mol. Its IUPAC name is [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate
PubChem CID2237882
Molecular FormulaC21H14Br2N2O5
Molecular Weight534.16 g/mol
Exact Mass531.93
IUPAC Name[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate
SMILESO=C(NCc1cc(Br)cc(Br)c1OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H14Br2N2O5/c22-16-9-15(12-24-20(26)13-5-2-1-3-6-13)19(18(23)11-16)30-21(27)14-7-4-8-17(10-14)25(28)29/h1-11H,12H2,(H,24,26)
InChIKeyMVHMQBYQUVONJG-UHFFFAOYSA-N
XLogP5.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.16
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

benzamidomethyl 3-nitrobenzoate
CID 4614557
[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate
CID 134693831
[2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate
CID 134140579
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
(2,4,6-tribromophenyl) benzoate
CID 13070430
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl]-2-nitrobenzamide
CID 134693836
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
N-benzyl-3,5-dinitrobenzamide
CID 4296325

Frequently Asked Questions

What is the IUPAC name of [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate?
The IUPAC name of [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate (CID 2237882) is [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate?
The canonical SMILES for [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate is O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate?
The InChIKey is MVHMQBYQUVONJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2N2O5/c22-16-9-15(12-24-20(26)13-5-2-1-3-6-13)19(18(23)11-16)30-21(27)14-7-4-8-17(10-14)25(28)29/h1-11H,12H2,(H,24,26).
What are the key properties of [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate?
[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate has a molecular weight of 534.16 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate is sourced from PubChem (CID 2237882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).