N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C18H13BrClN3O6 — CID 30208444

IUPACN-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H13BrClN3O6/c1-2-29-16-11(19)6-9(20)7-12(16)21-14(24)8-22-17(25)10-4-3-5-13(23(27)28)15(10)18(22)26/h3-7H,2,8H2,1H3,(H,21,24)
InChIKeyIDYABYRRYCIVQY-UHFFFAOYSA-N
MW482.67 g/mol
LogP3.64
Rot. Bonds6

About N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 30208444) has the molecular formula C18H13BrClN3O6 and a molecular weight of 482.67 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID30208444
Molecular FormulaC18H13BrClN3O6
Molecular Weight482.67 g/mol
Exact Mass480.97
IUPAC NameN-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H13BrClN3O6/c1-2-29-16-11(19)6-9(20)7-12(16)21-14(24)8-22-17(25)10-4-3-5-13(23(27)28)15(10)18(22)26/h3-7H,2,8H2,1H3,(H,21,24)
InChIKeyIDYABYRRYCIVQY-UHFFFAOYSA-N
XLogP3.64
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 53.64
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 18100419
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55307956
4-bromo-N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-nitrobenzamide
CID 26159725
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-(2,4-difluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2634629
N-[2-[2-(diethylamino)ethoxy]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55527950
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
4-hydroxy-3-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730224
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 30208444) is N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is CCOc1c(Br)cc(Cl)cc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is IDYABYRRYCIVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O6/c1-2-29-16-11(19)6-9(20)7-12(16)21-14(24)8-22-17(25)10-4-3-5-13(23(27)28)15(10)18(22)26/h3-7H,2,8H2,1H3,(H,21,24).
What are the key properties of N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 482.67 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 30208444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).