N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C18H12N4O8 — CID 27013833

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12N4O8/c23-15(20-18(26)19-9-1-4-13-14(5-9)30-8-29-13)7-21-16(24)11-3-2-10(22(27)28)6-12(11)17(21)25/h1-6H,7-8H2,(H2,19,20,23,26)
InChIKeyDYZPIFPEZMMNBB-UHFFFAOYSA-N
MW412.31 g/mol
LogP1.27
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 27013833) has the molecular formula C18H12N4O8 and a molecular weight of 412.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID27013833
Molecular FormulaC18H12N4O8
Molecular Weight412.31 g/mol
Exact Mass412.07
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H12N4O8/c23-15(20-18(26)19-9-1-4-13-14(5-9)30-8-29-13)7-21-16(24)11-3-2-10(22(27)28)6-12(11)17(21)25/h1-6H,7-8H2,(H2,19,20,23,26)
InChIKeyDYZPIFPEZMMNBB-UHFFFAOYSA-N
XLogP1.27
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 17296917
[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate
CID 17341865
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113201580
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-nitrophenoxy)acetamide
CID 7892464
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2414610
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227348
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248269
N-(2,5-dimethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2233759

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 27013833) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is DYZPIFPEZMMNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O8/c23-15(20-18(26)19-9-1-4-13-14(5-9)30-8-29-13)7-21-16(24)11-3-2-10(22(27)28)6-12(11)17(21)25/h1-6H,7-8H2,(H2,19,20,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 412.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 27013833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).