2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride

C9H14Cl2N2 — CID 69029527

IUPAC2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride
SMILESC1=CC2=C(CC=N1)CCCN2.Cl.Cl
InChIInChI=1S/C9H12N2.2ClH/c1-2-8-3-6-10-7-4-9(8)11-5-1;;/h4,6-7,11H,1-3,5H2;2*1H
InChIKeyXWFAPDAMGLDUKQ-UHFFFAOYSA-N
MW221.13 g/mol
LogP2.46
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride

2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride (PubChem CID 69029527) has the molecular formula C9H14Cl2N2 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride
PubChem CID69029527
Molecular FormulaC9H14Cl2N2
Molecular Weight221.13 g/mol
Exact Mass220.05
IUPAC Name2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride
SMILESC1=CC2=C(CC=N1)CCCN2.Cl.Cl
InChIInChI=1S/C9H12N2.2ClH/c1-2-8-3-6-10-7-4-9(8)11-5-1;;/h4,6-7,11H,1-3,5H2;2*1H
InChIKeyXWFAPDAMGLDUKQ-UHFFFAOYSA-N
XLogP2.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride?
The IUPAC name of 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride (CID 69029527) is 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride is C1=CC2=C(CC=N1)CCCN2.Cl.Cl.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride?
The InChIKey is XWFAPDAMGLDUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.2ClH/c1-2-8-3-6-10-7-4-9(8)11-5-1;;/h4,6-7,11H,1-3,5H2;2*1H.
What are the key properties of 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride?
2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride has a molecular weight of 221.13 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine;dihydrochloride is sourced from PubChem (CID 69029527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).