N-(6-nitro-3H-isoindol-1-yl)acetamide

C10H9N3O3 — CID 162026917

IUPACN-(6-nitro-3H-isoindol-1-yl)acetamide
SMILESCC(=O)NC1=NCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9N3O3/c1-6(14)12-10-9-4-8(13(15)16)3-2-7(9)5-11-10/h2-4H,5H2,1H3,(H,11,12,14)
InChIKeyYVMSYBVZJYGKJU-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.99
Rot. Bonds1

About N-(6-nitro-3H-isoindol-1-yl)acetamide

N-(6-nitro-3H-isoindol-1-yl)acetamide (PubChem CID 162026917) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is N-(6-nitro-3H-isoindol-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-nitro-3H-isoindol-1-yl)acetamide
PubChem CID162026917
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC NameN-(6-nitro-3H-isoindol-1-yl)acetamide
SMILESCC(=O)NC1=NCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9N3O3/c1-6(14)12-10-9-4-8(13(15)16)3-2-7(9)5-11-10/h2-4H,5H2,1H3,(H,11,12,14)
InChIKeyYVMSYBVZJYGKJU-UHFFFAOYSA-N
XLogP0.99
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-nitro-3H-isoindol-1-yl)acetamide?
The IUPAC name of N-(6-nitro-3H-isoindol-1-yl)acetamide (CID 162026917) is N-(6-nitro-3H-isoindol-1-yl)acetamide.
What is the SMILES notation for N-(6-nitro-3H-isoindol-1-yl)acetamide?
The canonical SMILES for N-(6-nitro-3H-isoindol-1-yl)acetamide is CC(=O)NC1=NCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(6-nitro-3H-isoindol-1-yl)acetamide?
The InChIKey is YVMSYBVZJYGKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-6(14)12-10-9-4-8(13(15)16)3-2-7(9)5-11-10/h2-4H,5H2,1H3,(H,11,12,14).
What are the key properties of N-(6-nitro-3H-isoindol-1-yl)acetamide?
N-(6-nitro-3H-isoindol-1-yl)acetamide has a molecular weight of 219.20 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-3H-isoindol-1-yl)acetamide is sourced from PubChem (CID 162026917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).