2-chloro-3,4-dihydroazocine

C7H8ClN — CID 174413542

IUPAC2-chloro-3,4-dihydroazocine
SMILESCl/C1=N/C=CC=CCC1
InChIInChI=1S/C7H8ClN/c8-7-5-3-1-2-4-6-9-7/h1-2,4,6H,3,5H2/b2-1?,6-4?,9-7+
InChIKeyOARRLGDWQCOQEP-INYOUQCRSA-N
MW141.60 g/mol
LogP2.49
Rot. Bonds

About 2-chloro-3,4-dihydroazocine

2-chloro-3,4-dihydroazocine (PubChem CID 174413542) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 2-chloro-3,4-dihydroazocine.

Molecular Properties

Compound Name2-chloro-3,4-dihydroazocine
PubChem CID174413542
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name2-chloro-3,4-dihydroazocine
SMILESCl/C1=N/C=CC=CCC1
InChIInChI=1S/C7H8ClN/c8-7-5-3-1-2-4-6-9-7/h1-2,4,6H,3,5H2/b2-1?,6-4?,9-7+
InChIKeyOARRLGDWQCOQEP-INYOUQCRSA-N
XLogP2.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-dihydroazocine?
The IUPAC name of 2-chloro-3,4-dihydroazocine (CID 174413542) is 2-chloro-3,4-dihydroazocine.
What is the SMILES notation for 2-chloro-3,4-dihydroazocine?
The canonical SMILES for 2-chloro-3,4-dihydroazocine is Cl/C1=N/C=CC=CCC1.
What is the InChIKey of 2-chloro-3,4-dihydroazocine?
The InChIKey is OARRLGDWQCOQEP-INYOUQCRSA-N. The full InChI is InChI=1S/C7H8ClN/c8-7-5-3-1-2-4-6-9-7/h1-2,4,6H,3,5H2/b2-1?,6-4?,9-7+.
What are the key properties of 2-chloro-3,4-dihydroazocine?
2-chloro-3,4-dihydroazocine has a molecular weight of 141.60 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-dihydroazocine is sourced from PubChem (CID 174413542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).