1-(5-chloro-2,4-dinitrophenyl)azepane

C12H14ClN3O4 — CID 2842391

IUPAC1-(5-chloro-2,4-dinitrophenyl)azepane
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1Cl
InChIInChI=1S/C12H14ClN3O4/c13-9-7-11(14-5-3-1-2-4-6-14)12(16(19)20)8-10(9)15(17)18/h7-8H,1-6H2
InChIKeyWAGTVSNZJBOBOS-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.54
Rot. Bonds3

About 1-(5-chloro-2,4-dinitrophenyl)azepane

1-(5-chloro-2,4-dinitrophenyl)azepane (PubChem CID 2842391) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dinitrophenyl)azepane.

Molecular Properties

Compound Name1-(5-chloro-2,4-dinitrophenyl)azepane
PubChem CID2842391
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name1-(5-chloro-2,4-dinitrophenyl)azepane
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1Cl
InChIInChI=1S/C12H14ClN3O4/c13-9-7-11(14-5-3-1-2-4-6-14)12(16(19)20)8-10(9)15(17)18/h7-8H,1-6H2
InChIKeyWAGTVSNZJBOBOS-UHFFFAOYSA-N
XLogP3.54
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(2,5-dichloro-4-nitrophenyl)piperazine
CID 165124690
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
1-(5-azido-2,4-dinitrophenyl)piperidine
CID 169326393
2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
CID 169369027
1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine
CID 39732315
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
2-(2,4-dinitro-5-piperidin-1-ylanilino)ethanol
CID 2842390

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dinitrophenyl)azepane?
The IUPAC name of 1-(5-chloro-2,4-dinitrophenyl)azepane (CID 2842391) is 1-(5-chloro-2,4-dinitrophenyl)azepane.
What is the SMILES notation for 1-(5-chloro-2,4-dinitrophenyl)azepane?
The canonical SMILES for 1-(5-chloro-2,4-dinitrophenyl)azepane is O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dinitrophenyl)azepane?
The InChIKey is WAGTVSNZJBOBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c13-9-7-11(14-5-3-1-2-4-6-14)12(16(19)20)8-10(9)15(17)18/h7-8H,1-6H2.
What are the key properties of 1-(5-chloro-2,4-dinitrophenyl)azepane?
1-(5-chloro-2,4-dinitrophenyl)azepane has a molecular weight of 299.71 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dinitrophenyl)azepane is sourced from PubChem (CID 2842391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).