N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide

C16H13N3O7 — CID 3270500

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O7/c20-16(17-8-10-1-4-14-15(5-10)26-9-25-14)6-11-2-3-12(18(21)22)7-13(11)19(23)24/h1-5,7H,6,8-9H2,(H,17,20)
InChIKeyZGPJTBTUJLKYJX-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.09
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide (PubChem CID 3270500) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
PubChem CID3270500
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O7/c20-16(17-8-10-1-4-14-15(5-10)26-9-25-14)6-11-2-3-12(18(21)22)7-13(11)19(23)24/h1-5,7H,6,8-9H2,(H,17,20)
InChIKeyZGPJTBTUJLKYJX-UHFFFAOYSA-N
XLogP2.09
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.09
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'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide
CID 22467580
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
CID 84552456
1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8628054
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2563855
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 8008670
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide (CID 3270500) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide?
The InChIKey is ZGPJTBTUJLKYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c20-16(17-8-10-1-4-14-15(5-10)26-9-25-14)6-11-2-3-12(18(21)22)7-13(11)19(23)24/h1-5,7H,6,8-9H2,(H,17,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide has a molecular weight of 359.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide is sourced from PubChem (CID 3270500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).