2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide

C14H19N3O3 — CID 2959000

IUPAC2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c18-14(11-16-9-5-1-2-6-10-16)15-12-7-3-4-8-13(12)17(19)20/h3-4,7-8H,1-2,5-6,9-11H2,(H,15,18)
InChIKeyQOWCJJCHFBNUSO-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.41
Rot. Bonds4

About 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide

2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide (PubChem CID 2959000) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide
PubChem CID2959000
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c18-14(11-16-9-5-1-2-6-10-16)15-12-7-3-4-8-13(12)17(19)20/h3-4,7-8H,1-2,5-6,9-11H2,(H,15,18)
InChIKeyQOWCJJCHFBNUSO-UHFFFAOYSA-N
XLogP2.41
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.41
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 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide (CID 2959000) is 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide is O=C(CN1CCCCCC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide?
The InChIKey is QOWCJJCHFBNUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-14(11-16-9-5-1-2-6-10-16)15-12-7-3-4-8-13(12)17(19)20/h3-4,7-8H,1-2,5-6,9-11H2,(H,15,18).
What are the key properties of 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide?
2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide has a molecular weight of 277.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 2959000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).