[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone

C19H19ClN2O3 — CID 121146504

IUPAC[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19ClN2O3/c20-16-10-8-14(9-11-16)15-5-3-4-12-21(13-15)19(23)17-6-1-2-7-18(17)22(24)25/h1-2,6-11,15H,3-5,12-13H2
InChIKeyOJYUSGZDDSAATH-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.66
Rot. Bonds3

About [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone

[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone (PubChem CID 121146504) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
PubChem CID121146504
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19ClN2O3/c20-16-10-8-14(9-11-16)15-5-3-4-12-21(13-15)19(23)17-6-1-2-7-18(17)22(24)25/h1-2,6-11,15H,3-5,12-13H2
InChIKeyOJYUSGZDDSAATH-UHFFFAOYSA-N
XLogP4.66
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146494
[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 121146575
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608463
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-nitrophenyl)methanone
CID 122259334
(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone (CID 121146504) is [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is OJYUSGZDDSAATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-16-10-8-14(9-11-16)15-5-3-4-12-21(13-15)19(23)17-6-1-2-7-18(17)22(24)25/h1-2,6-11,15H,3-5,12-13H2.
What are the key properties of [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone?
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 358.83 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 121146504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).