2,7-dichloro-3-methyl-3,4-dihydroazocine

C8H9Cl2N — CID 123146954

IUPAC2,7-dichloro-3-methyl-3,4-dihydroazocine
SMILESCC1CC=CC(Cl)=C/N=C\1Cl
InChIInChI=1S/C8H9Cl2N/c1-6-3-2-4-7(9)5-11-8(6)10/h2,4-6H,3H2,1H3/b4-2?,7-5?,11-8+
InChIKeyPLQRTPDBGYRDDP-CPFOSSIXSA-N
MW190.07 g/mol
LogP3.30
Rot. Bonds

About 2,7-dichloro-3-methyl-3,4-dihydroazocine

2,7-dichloro-3-methyl-3,4-dihydroazocine (PubChem CID 123146954) has the molecular formula C8H9Cl2N and a molecular weight of 190.07 g/mol. Its IUPAC name is 2,7-dichloro-3-methyl-3,4-dihydroazocine.

Molecular Properties

Compound Name2,7-dichloro-3-methyl-3,4-dihydroazocine
PubChem CID123146954
Molecular FormulaC8H9Cl2N
Molecular Weight190.07 g/mol
Exact Mass189.01
IUPAC Name2,7-dichloro-3-methyl-3,4-dihydroazocine
SMILESCC1CC=CC(Cl)=C/N=C\1Cl
InChIInChI=1S/C8H9Cl2N/c1-6-3-2-4-7(9)5-11-8(6)10/h2,4-6H,3H2,1H3/b4-2?,7-5?,11-8+
InChIKeyPLQRTPDBGYRDDP-CPFOSSIXSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.07
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-6-ethyl-3H-azepine
CID 123959817
(5Z,7Z)-2,6-dichloro-3-methyl-3,4-dihydroazocine
CID 130412698
(7E)-5,8-dichloro-4-methyl-3,4-dihydroazocine
CID 173840397
(7E)-5,7-dichloro-4-methyl-3,4-dihydroazocine
CID 173885573
(5Z,7E)-2,6,8-trichloro-3-methyl-3,4-dihydroazocine
CID 174044122
2-Chloro-3,4-dihydroazocine
CID 174413542

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-3-methyl-3,4-dihydroazocine?
The IUPAC name of 2,7-dichloro-3-methyl-3,4-dihydroazocine (CID 123146954) is 2,7-dichloro-3-methyl-3,4-dihydroazocine.
What is the SMILES notation for 2,7-dichloro-3-methyl-3,4-dihydroazocine?
The canonical SMILES for 2,7-dichloro-3-methyl-3,4-dihydroazocine is CC1CC=CC(Cl)=C/N=C\1Cl.
What is the InChIKey of 2,7-dichloro-3-methyl-3,4-dihydroazocine?
The InChIKey is PLQRTPDBGYRDDP-CPFOSSIXSA-N. The full InChI is InChI=1S/C8H9Cl2N/c1-6-3-2-4-7(9)5-11-8(6)10/h2,4-6H,3H2,1H3/b4-2?,7-5?,11-8+.
What are the key properties of 2,7-dichloro-3-methyl-3,4-dihydroazocine?
2,7-dichloro-3-methyl-3,4-dihydroazocine has a molecular weight of 190.07 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-3-methyl-3,4-dihydroazocine is sourced from PubChem (CID 123146954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).