N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine

C13H20N2O2S — CID 54921016

IUPACN-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine
SMILESO=[N+]([O-])c1cc(CNC2CCCCCCC2)cs1
InChIInChI=1S/C13H20N2O2S/c16-15(17)13-8-11(10-18-13)9-14-12-6-4-2-1-3-5-7-12/h8,10,12,14H,1-7,9H2
InChIKeyWQBVOGUDHPZWQK-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.86
Rot. Bonds4

About N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine

N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine (PubChem CID 54921016) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine
PubChem CID54921016
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine
SMILESO=[N+]([O-])c1cc(CNC2CCCCCCC2)cs1
InChIInChI=1S/C13H20N2O2S/c16-15(17)13-8-11(10-18-13)9-14-12-6-4-2-1-3-5-7-12/h8,10,12,14H,1-7,9H2
InChIKeyWQBVOGUDHPZWQK-UHFFFAOYSA-N
XLogP3.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine (CID 54921016) is N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine is O=[N+]([O-])c1cc(CNC2CCCCCCC2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine?
The InChIKey is WQBVOGUDHPZWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c16-15(17)13-8-11(10-18-13)9-14-12-6-4-2-1-3-5-7-12/h8,10,12,14H,1-7,9H2.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine?
N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine has a molecular weight of 268.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]cyclooctanamine is sourced from PubChem (CID 54921016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).