(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone

C15H19ClN2O3 — CID 115642385

IUPAC(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-2-12-6-4-3-5-9-17(12)15(19)13-10-11(16)7-8-14(13)18(20)21/h7-8,10,12H,2-6,9H2,1H3
InChIKeyGHDYBRXHYMTUIR-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.04
Rot. Bonds3

About (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone

(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone (PubChem CID 115642385) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
PubChem CID115642385
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
SMILESCCC1CCCCCN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-2-12-6-4-3-5-9-17(12)15(19)13-10-11(16)7-8-14(13)18(20)21/h7-8,10,12H,2-6,9H2,1H3
InChIKeyGHDYBRXHYMTUIR-UHFFFAOYSA-N
XLogP4.04
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.04
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'}

Analyze (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83053352
(5-chloro-2-nitrophenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63395892
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
CID 82752358
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540783
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107122808
(5-bromo-2-chlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 113441714
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone (CID 115642385) is (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone is CCC1CCCCCN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone?
The InChIKey is GHDYBRXHYMTUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-2-12-6-4-3-5-9-17(12)15(19)13-10-11(16)7-8-14(13)18(20)21/h7-8,10,12H,2-6,9H2,1H3.
What are the key properties of (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone?
(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone has a molecular weight of 310.78 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone is sourced from PubChem (CID 115642385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).