1-[(5-nitrothiophen-2-yl)methyl]azepane

C11H16N2O2S — CID 763213

IUPAC1-[(5-nitrothiophen-2-yl)methyl]azepane
SMILESO=[N+]([O-])c1ccc(CN2CCCCCC2)s1
InChIInChI=1S/C11H16N2O2S/c14-13(15)11-6-5-10(16-11)9-12-7-3-1-2-4-8-12/h5-6H,1-4,7-9H2
InChIKeyJCPJQXBRBFULNH-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.03
Rot. Bonds3

About 1-[(5-nitrothiophen-2-yl)methyl]azepane

1-[(5-nitrothiophen-2-yl)methyl]azepane (PubChem CID 763213) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-[(5-nitrothiophen-2-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(5-nitrothiophen-2-yl)methyl]azepane
PubChem CID763213
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-[(5-nitrothiophen-2-yl)methyl]azepane
SMILESO=[N+]([O-])c1ccc(CN2CCCCCC2)s1
InChIInChI=1S/C11H16N2O2S/c14-13(15)11-6-5-10(16-11)9-12-7-3-1-2-4-8-12/h5-6H,1-4,7-9H2
InChIKeyJCPJQXBRBFULNH-UHFFFAOYSA-N
XLogP3.03
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrothiophen-2-yl)methyl]azepane?
The IUPAC name of 1-[(5-nitrothiophen-2-yl)methyl]azepane (CID 763213) is 1-[(5-nitrothiophen-2-yl)methyl]azepane.
What is the SMILES notation for 1-[(5-nitrothiophen-2-yl)methyl]azepane?
The canonical SMILES for 1-[(5-nitrothiophen-2-yl)methyl]azepane is O=[N+]([O-])c1ccc(CN2CCCCCC2)s1.
What is the InChIKey of 1-[(5-nitrothiophen-2-yl)methyl]azepane?
The InChIKey is JCPJQXBRBFULNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c14-13(15)11-6-5-10(16-11)9-12-7-3-1-2-4-8-12/h5-6H,1-4,7-9H2.
What are the key properties of 1-[(5-nitrothiophen-2-yl)methyl]azepane?
1-[(5-nitrothiophen-2-yl)methyl]azepane has a molecular weight of 240.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrothiophen-2-yl)methyl]azepane is sourced from PubChem (CID 763213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).