3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline

C14H13BrN2O — CID 113390888

IUPAC3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline
SMILESNc1cccc(Br)c1Oc1ccc2c(n1)CCC2
InChIInChI=1S/C14H13BrN2O/c15-10-4-2-5-11(16)14(10)18-13-8-7-9-3-1-6-12(9)17-13/h2,4-5,7-8H,1,3,6,16H2
InChIKeyYWQCZNGBGQNFPK-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.71
Rot. Bonds2

About 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline

3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline (PubChem CID 113390888) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline.

Molecular Properties

Compound Name3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline
PubChem CID113390888
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline
SMILESNc1cccc(Br)c1Oc1ccc2c(n1)CCC2
InChIInChI=1S/C14H13BrN2O/c15-10-4-2-5-11(16)14(10)18-13-8-7-9-3-1-6-12(9)17-13/h2,4-5,7-8H,1,3,6,16H2
InChIKeyYWQCZNGBGQNFPK-UHFFFAOYSA-N
XLogP3.71
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline?
The IUPAC name of 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline (CID 113390888) is 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline.
What is the SMILES notation for 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline?
The canonical SMILES for 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline is Nc1cccc(Br)c1Oc1ccc2c(n1)CCC2.
What is the InChIKey of 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline?
The InChIKey is YWQCZNGBGQNFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-10-4-2-5-11(16)14(10)18-13-8-7-9-3-1-6-12(9)17-13/h2,4-5,7-8H,1,3,6,16H2.
What are the key properties of 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline?
3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline has a molecular weight of 305.18 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yloxy)aniline is sourced from PubChem (CID 113390888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).