7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine

C13H11Cl2NS — CID 66395525

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine
SMILESNC(c1cc(Cl)sc1Cl)C1Cc2ccccc21
InChIInChI=1S/C13H11Cl2NS/c14-11-6-10(13(15)17-11)12(16)9-5-7-3-1-2-4-8(7)9/h1-4,6,9,12H,5,16H2
InChIKeyFMBKUCMANXAYTN-UHFFFAOYSA-N
MW284.21 g/mol
LogP4.39
Rot. Bonds2

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine (PubChem CID 66395525) has the molecular formula C13H11Cl2NS and a molecular weight of 284.21 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine
PubChem CID66395525
Molecular FormulaC13H11Cl2NS
Molecular Weight284.21 g/mol
Exact Mass283.00
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine
SMILESNC(c1cc(Cl)sc1Cl)C1Cc2ccccc21
InChIInChI=1S/C13H11Cl2NS/c14-11-6-10(13(15)17-11)12(16)9-5-7-3-1-2-4-8(7)9/h1-4,6,9,12H,5,16H2
InChIKeyFMBKUCMANXAYTN-UHFFFAOYSA-N
XLogP4.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine (CID 66395525) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine is NC(c1cc(Cl)sc1Cl)C1Cc2ccccc21.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine?
The InChIKey is FMBKUCMANXAYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NS/c14-11-6-10(13(15)17-11)12(16)9-5-7-3-1-2-4-8(7)9/h1-4,6,9,12H,5,16H2.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine has a molecular weight of 284.21 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorothiophen-3-yl)methanamine is sourced from PubChem (CID 66395525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).