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

C12H18N2O2S — CID 753918

IUPAC1-[(5-nitrothiophen-2-yl)methyl]azocane
SMILESO=[N+]([O-])c1ccc(CN2CCCCCCC2)s1
InChIInChI=1S/C12H18N2O2S/c15-14(16)12-7-6-11(17-12)10-13-8-4-2-1-3-5-9-13/h6-7H,1-5,8-10H2
InChIKeyOAYRIRJUQBJLKG-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.42
Rot. Bonds3

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

1-[(5-nitrothiophen-2-yl)methyl]azocane (PubChem CID 753918) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[(5-nitrothiophen-2-yl)methyl]azocane.

Molecular Properties

Compound Name1-[(5-nitrothiophen-2-yl)methyl]azocane
PubChem CID753918
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-[(5-nitrothiophen-2-yl)methyl]azocane
SMILESO=[N+]([O-])c1ccc(CN2CCCCCCC2)s1
InChIInChI=1S/C12H18N2O2S/c15-14(16)12-7-6-11(17-12)10-13-8-4-2-1-3-5-9-13/h6-7H,1-5,8-10H2
InChIKeyOAYRIRJUQBJLKG-UHFFFAOYSA-N
XLogP3.42
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.42
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]azocane?
The IUPAC name of 1-[(5-nitrothiophen-2-yl)methyl]azocane (CID 753918) is 1-[(5-nitrothiophen-2-yl)methyl]azocane.
What is the SMILES notation for 1-[(5-nitrothiophen-2-yl)methyl]azocane?
The canonical SMILES for 1-[(5-nitrothiophen-2-yl)methyl]azocane is O=[N+]([O-])c1ccc(CN2CCCCCCC2)s1.
What is the InChIKey of 1-[(5-nitrothiophen-2-yl)methyl]azocane?
The InChIKey is OAYRIRJUQBJLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c15-14(16)12-7-6-11(17-12)10-13-8-4-2-1-3-5-9-13/h6-7H,1-5,8-10H2.
What are the key properties of 1-[(5-nitrothiophen-2-yl)methyl]azocane?
1-[(5-nitrothiophen-2-yl)methyl]azocane has a molecular weight of 254.35 g/mol, XLogP of 3.42, 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]azocane is sourced from PubChem (CID 753918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).