N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide

C18H14N4O7 — CID 17358854

IUPACN-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1c(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O7/c1-10-14(3-2-4-15(10)22(28)29)19-16(23)7-8-20-17(24)12-6-5-11(21(26)27)9-13(12)18(20)25/h2-6,9H,7-8H2,1H3,(H,19,23)
InChIKeyCAZZUPPKLVSWGF-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.44
Rot. Bonds6

About N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 17358854) has the molecular formula C18H14N4O7 and a molecular weight of 398.33 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID17358854
Molecular FormulaC18H14N4O7
Molecular Weight398.33 g/mol
Exact Mass398.09
IUPAC NameN-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1c(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O7/c1-10-14(3-2-4-15(10)22(28)29)19-16(23)7-8-20-17(24)12-6-5-11(21(26)27)9-13(12)18(20)25/h2-6,9H,7-8H2,1H3,(H,19,23)
InChIKeyCAZZUPPKLVSWGF-UHFFFAOYSA-N
XLogP2.44
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate
CID 7375552
N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17297181
N'-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzohydrazide
CID 17360257
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 30428123
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742
N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 34311901
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 17358854) is N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is Cc1c(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is CAZZUPPKLVSWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O7/c1-10-14(3-2-4-15(10)22(28)29)19-16(23)7-8-20-17(24)12-6-5-11(21(26)27)9-13(12)18(20)25/h2-6,9H,7-8H2,1H3,(H,19,23).
What are the key properties of N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 398.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 17358854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).