2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide

C14H18BrN3O3 — CID 4875011

IUPAC2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H18BrN3O3/c15-12-9-11(18(20)21)5-6-13(12)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19)
InChIKeyYKDNCLANBFWSSO-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.17
Rot. Bonds4

About 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide

2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide (PubChem CID 4875011) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide
PubChem CID4875011
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H18BrN3O3/c15-12-9-11(18(20)21)5-6-13(12)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19)
InChIKeyYKDNCLANBFWSSO-UHFFFAOYSA-N
XLogP3.17
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.17
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-bromo-4-nitrophenyl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide (CID 4875011) is 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide is O=C(CN1CCCCCC1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide?
The InChIKey is YKDNCLANBFWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c15-12-9-11(18(20)21)5-6-13(12)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19).
What are the key properties of 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide?
2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide has a molecular weight of 356.22 g/mol, XLogP of 3.17, 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-bromo-4-nitrophenyl)acetamide is sourced from PubChem (CID 4875011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).