4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane

C10H12ClN3O2S — CID 103886479

IUPAC4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane
SMILESO=[N+]([O-])c1cc(Cl)nc(N2CCCSCC2)c1
InChIInChI=1S/C10H12ClN3O2S/c11-9-6-8(14(15)16)7-10(12-9)13-2-1-4-17-5-3-13/h6-7H,1-5H2
InChIKeySPOZMOQCHZMQKG-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.59
Rot. Bonds2

About 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane

4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane (PubChem CID 103886479) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane
PubChem CID103886479
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.74 g/mol
Exact Mass273.03
IUPAC Name4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane
SMILESO=[N+]([O-])c1cc(Cl)nc(N2CCCSCC2)c1
InChIInChI=1S/C10H12ClN3O2S/c11-9-6-8(14(15)16)7-10(12-9)13-2-1-4-17-5-3-13/h6-7H,1-5H2
InChIKeySPOZMOQCHZMQKG-UHFFFAOYSA-N
XLogP2.59
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine
CID 113346468
1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 113345967
1-(6-chloro-4-nitro-2-pyridinyl)-4-ethylpiperazine
CID 103886373
2-chloro-6-(3-methoxypiperidin-1-yl)-4-nitropyridine
CID 113346471
2-bromo-4-nitro-6-pyrrolidin-1-ylpyridine
CID 155883085
1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 103888583
2-chloro-6-(3-ethoxypiperidin-1-yl)-4-nitropyridine
CID 103886477
6-chloro-4-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103888685
2-chloro-6-(3-methoxy-4-methylpiperidin-1-yl)-4-nitropyridine
CID 102675166
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398
2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103888983
1-(6-chloro-4-nitro-2-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150503

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane?
The IUPAC name of 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane (CID 103886479) is 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane.
What is the SMILES notation for 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane?
The canonical SMILES for 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane is O=[N+]([O-])c1cc(Cl)nc(N2CCCSCC2)c1.
What is the InChIKey of 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane?
The InChIKey is SPOZMOQCHZMQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c11-9-6-8(14(15)16)7-10(12-9)13-2-1-4-17-5-3-13/h6-7H,1-5H2.
What are the key properties of 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane?
4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane has a molecular weight of 273.74 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-nitro-2-pyridinyl)-1,4-thiazepane is sourced from PubChem (CID 103886479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).