N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide

C17H12ClN3O5 — CID 17297181

IUPACN-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN3O5/c18-10-1-3-11(4-2-10)19-15(22)7-8-20-16(23)13-6-5-12(21(25)26)9-14(13)17(20)24/h1-6,9H,7-8H2,(H,19,22)
InChIKeyXZDZMCKTMMKNGF-UHFFFAOYSA-N
MW373.75 g/mol
LogP2.87
Rot. Bonds5

About N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 17297181) has the molecular formula C17H12ClN3O5 and a molecular weight of 373.75 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID17297181
Molecular FormulaC17H12ClN3O5
Molecular Weight373.75 g/mol
Exact Mass373.05
IUPAC NameN-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN3O5/c18-10-1-3-11(4-2-10)19-15(22)7-8-20-16(23)13-6-5-12(21(25)26)9-14(13)17(20)24/h1-6,9H,7-8H2,(H,19,22)
InChIKeyXZDZMCKTMMKNGF-UHFFFAOYSA-N
XLogP2.87
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 52.87
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

3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 113202338
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(3,4-difluorophenyl)propanamide
CID 113202399
N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17358854
tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108916985
2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
CID 15939488
N-(5-chloro-2-pyridinyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1255270
N-(5-chloro-2-fluorophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820768
N'-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzohydrazide
CID 17360257
1-(3,5-dichlorophenyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890309
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)propanamide
CID 113202381
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate
CID 7375552

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 17297181) is N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is XZDZMCKTMMKNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O5/c18-10-1-3-11(4-2-10)19-15(22)7-8-20-16(23)13-6-5-12(21(25)26)9-14(13)17(20)24/h1-6,9H,7-8H2,(H,19,22).
What are the key properties of N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 373.75 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 17297181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).