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

C16H14N2O5 — CID 884822

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5/c19-16(8-12-3-1-2-4-13(12)18(20)21)17-9-11-5-6-14-15(7-11)23-10-22-14/h1-7H,8-10H2,(H,17,19)
InChIKeyLIRSUYKAUMQUQA-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.18
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide (PubChem CID 884822) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide
PubChem CID884822
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N2O5/c19-16(8-12-3-1-2-4-13(12)18(20)21)17-9-11-5-6-14-15(7-11)23-10-22-14/h1-7H,8-10H2,(H,17,19)
InChIKeyLIRSUYKAUMQUQA-UHFFFAOYSA-N
XLogP2.18
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.18
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide (CID 884822) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide?
The InChIKey is LIRSUYKAUMQUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-16(8-12-3-1-2-4-13(12)18(20)21)17-9-11-5-6-14-15(7-11)23-10-22-14/h1-7H,8-10H2,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide has a molecular weight of 314.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 884822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).