N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C16H10BrN3O5 — CID 2705011

IUPACN-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1Br
InChIInChI=1S/C16H10BrN3O5/c17-10-5-1-2-6-11(10)18-13(21)8-19-15(22)9-4-3-7-12(20(24)25)14(9)16(19)23/h1-7H,8H2,(H,18,21)
InChIKeyYGADBJOQIMDGAV-UHFFFAOYSA-N
MW404.18 g/mol
LogP2.59
Rot. Bonds4

About N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 2705011) has the molecular formula C16H10BrN3O5 and a molecular weight of 404.18 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID2705011
Molecular FormulaC16H10BrN3O5
Molecular Weight404.18 g/mol
Exact Mass402.98
IUPAC NameN-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1Br
InChIInChI=1S/C16H10BrN3O5/c17-10-5-1-2-6-11(10)18-13(21)8-19-15(22)9-4-3-7-12(20(24)25)14(9)16(19)23/h1-7H,8H2,(H,18,21)
InChIKeyYGADBJOQIMDGAV-UHFFFAOYSA-N
XLogP2.59
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.18
LogP ≤ 52.59
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2634629
N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 30208444
4-hydroxy-3-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730224
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-[2-[2-(diethylamino)ethoxy]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55527950
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 18100419
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2666576
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 2705011) is N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is YGADBJOQIMDGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O5/c17-10-5-1-2-6-11(10)18-13(21)8-19-15(22)9-4-3-7-12(20(24)25)14(9)16(19)23/h1-7H,8H2,(H,18,21).
What are the key properties of N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 404.18 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 2705011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).