azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone

C13H14Cl2N2O3 — CID 107187053

IUPACazepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc(Cl)c1Cl)N1CCCCCC1
InChIInChI=1S/C13H14Cl2N2O3/c14-11-8-9(17(19)20)7-10(12(11)15)13(18)16-5-3-1-2-4-6-16/h7-8H,1-6H2
InChIKeyRYQNRRCGHKLYOZ-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.92
Rot. Bonds2

About azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone

azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone (PubChem CID 107187053) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
PubChem CID107187053
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Nameazepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc(Cl)c1Cl)N1CCCCCC1
InChIInChI=1S/C13H14Cl2N2O3/c14-11-8-9(17(19)20)7-10(12(11)15)13(18)16-5-3-1-2-4-6-16/h7-8H,1-6H2
InChIKeyRYQNRRCGHKLYOZ-UHFFFAOYSA-N
XLogP3.92
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.92
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

(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
CID 107261912
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893
2,3-dichloro-5-nitro-N-piperidin-1-ylbenzamide
CID 107189307
(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
2,4-dinitro-6-(piperidine-1-carbonyl)phenolate
CID 7038377
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone?
The IUPAC name of azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone (CID 107187053) is azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone.
What is the SMILES notation for azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone?
The canonical SMILES for azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])cc(Cl)c1Cl)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone?
The InChIKey is RYQNRRCGHKLYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-11-8-9(17(19)20)7-10(12(11)15)13(18)16-5-3-1-2-4-6-16/h7-8H,1-6H2.
What are the key properties of azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone?
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone has a molecular weight of 317.17 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone is sourced from PubChem (CID 107187053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).