1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone

C14H17ClN2O4 — CID 972802

IUPAC1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCCC1
InChIInChI=1S/C14H17ClN2O4/c15-11-5-6-13(12(9-11)17(19)20)21-10-14(18)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2
InChIKeyOBNWWZWTUVVLIB-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.03
Rot. Bonds4

About 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone

1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone (PubChem CID 972802) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
PubChem CID972802
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCCC1
InChIInChI=1S/C14H17ClN2O4/c15-11-5-6-13(12(9-11)17(19)20)21-10-14(18)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2
InChIKeyOBNWWZWTUVVLIB-UHFFFAOYSA-N
XLogP3.03
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.03
H-Bond Donors ≤ 50
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 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone (CID 972802) is 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone is O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone?
The InChIKey is OBNWWZWTUVVLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-11-5-6-13(12(9-11)17(19)20)21-10-14(18)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone?
1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone has a molecular weight of 312.75 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone is sourced from PubChem (CID 972802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).