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

C17H12BrN3O5 — CID 2915004

IUPACN-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Br)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H12BrN3O5/c1-9(15(22)19-11-7-5-10(18)6-8-11)20-16(23)12-3-2-4-13(21(25)26)14(12)17(20)24/h2-9H,1H3,(H,19,22)
InChIKeyHPVUFWIICVGCIM-UHFFFAOYSA-N
MW418.20 g/mol
LogP2.98
Rot. Bonds4

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

N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 2915004) has the molecular formula C17H12BrN3O5 and a molecular weight of 418.20 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID2915004
Molecular FormulaC17H12BrN3O5
Molecular Weight418.20 g/mol
Exact Mass417.00
IUPAC NameN-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Br)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H12BrN3O5/c1-9(15(22)19-11-7-5-10(18)6-8-11)20-16(23)12-3-2-4-13(21(25)26)14(12)17(20)24/h2-9H,1H3,(H,19,22)
InChIKeyHPVUFWIICVGCIM-UHFFFAOYSA-N
XLogP2.98
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 52.98
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-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55610547
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
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(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964
N-(2-amino-2-oxoethyl)-3-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
CID 55664528
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727135
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 43050066
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 2915004) is N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)Nc1ccc(Br)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is HPVUFWIICVGCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O5/c1-9(15(22)19-11-7-5-10(18)6-8-11)20-16(23)12-3-2-4-13(21(25)26)14(12)17(20)24/h2-9H,1H3,(H,19,22).
What are the key properties of N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 418.20 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 2915004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).