1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium

C11H15ClN3O2+ — CID 5055951

IUPAC1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCC[NH2+]CC1
InChIInChI=1S/C11H14ClN3O2/c12-9-2-3-10(11(8-9)15(16)17)14-6-1-4-13-5-7-14/h2-3,8,13H,1,4-7H2/p+1
InChIKeyKLZCNMVBZDWQIE-UHFFFAOYSA-O
MW256.71 g/mol
LogP1.02
Rot. Bonds2

About 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium

1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium (PubChem CID 5055951) has the molecular formula C11H15ClN3O2+ and a molecular weight of 256.71 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
PubChem CID5055951
Molecular FormulaC11H15ClN3O2+
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCC[NH2+]CC1
InChIInChI=1S/C11H14ClN3O2/c12-9-2-3-10(11(8-9)15(16)17)14-6-1-4-13-5-7-14/h2-3,8,13H,1,4-7H2/p+1
InChIKeyKLZCNMVBZDWQIE-UHFFFAOYSA-O
XLogP1.02
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.02
H-Bond Donors ≤ 51
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

1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(4-chloro-2-nitrophenyl)-4-cyclohexyloxypiperidine
CID 133278276
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium (CID 5055951) is 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium is O=[N+]([O-])c1cc(Cl)ccc1N1CCC[NH2+]CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium?
The InChIKey is KLZCNMVBZDWQIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14ClN3O2/c12-9-2-3-10(11(8-9)15(16)17)14-6-1-4-13-5-7-14/h2-3,8,13H,1,4-7H2/p+1.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium?
1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium has a molecular weight of 256.71 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium is sourced from PubChem (CID 5055951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).