2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol

C15H15ClN2O — CID 167493289

IUPAC2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol
SMILESNC1=CCN=C(c2ccc(Cl)cc2O)C2=C1CCC2
InChIInChI=1S/C15H15ClN2O/c16-9-4-5-12(14(19)8-9)15-11-3-1-2-10(11)13(17)6-7-18-15/h4-6,8,19H,1-3,7,17H2
InChIKeyQLIBTUWKNAEABZ-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.17
Rot. Bonds1

About 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol

2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol (PubChem CID 167493289) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol.

Molecular Properties

Compound Name2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol
PubChem CID167493289
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol
SMILESNC1=CCN=C(c2ccc(Cl)cc2O)C2=C1CCC2
InChIInChI=1S/C15H15ClN2O/c16-9-4-5-12(14(19)8-9)15-11-3-1-2-10(11)13(17)6-7-18-15/h4-6,8,19H,1-3,7,17H2
InChIKeyQLIBTUWKNAEABZ-UHFFFAOYSA-N
XLogP3.17
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol?
The IUPAC name of 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol (CID 167493289) is 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol.
What is the SMILES notation for 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol?
The canonical SMILES for 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol is NC1=CCN=C(c2ccc(Cl)cc2O)C2=C1CCC2.
What is the InChIKey of 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol?
The InChIKey is QLIBTUWKNAEABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c16-9-4-5-12(14(19)8-9)15-11-3-1-2-10(11)13(17)6-7-18-15/h4-6,8,19H,1-3,7,17H2.
What are the key properties of 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol?
2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol has a molecular weight of 274.75 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol is sourced from PubChem (CID 167493289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).