2-chloro-7,8-dimethyl-4,5-dihydroazocine

C9H12ClN — CID 123890337

IUPAC2-chloro-7,8-dimethyl-4,5-dihydroazocine
SMILESCC1=CCCC=C(Cl)N=C1C
InChIInChI=1S/C9H12ClN/c1-7-5-3-4-6-9(10)11-8(7)2/h5-6H,3-4H2,1-2H3
InChIKeyBEMXIJITJQAKKA-UHFFFAOYSA-N
MW169.65 g/mol
LogP3.27
Rot. Bonds

About 2-chloro-7,8-dimethyl-4,5-dihydroazocine

2-chloro-7,8-dimethyl-4,5-dihydroazocine (PubChem CID 123890337) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 2-chloro-7,8-dimethyl-4,5-dihydroazocine.

Molecular Properties

Compound Name2-chloro-7,8-dimethyl-4,5-dihydroazocine
PubChem CID123890337
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name2-chloro-7,8-dimethyl-4,5-dihydroazocine
SMILESCC1=CCCC=C(Cl)N=C1C
InChIInChI=1S/C9H12ClN/c1-7-5-3-4-6-9(10)11-8(7)2/h5-6H,3-4H2,1-2H3
InChIKeyBEMXIJITJQAKKA-UHFFFAOYSA-N
XLogP3.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-N-prop-1-en-2-ylpent-3-en-2-imine
CID 117923561
2,8-Dichloro-7-methyl-4,5-dihydroazocine
CID 123459833
2-chloro-3-ethyl-6,7-dimethyl-4H-azepine
CID 123489443
(Z)-3-methyl-N-prop-1-en-2-ylpent-3-en-2-imine
CID 142024841
(E,1E)-N-[(E)-1-chloroprop-1-enyl]-3-methylpent-2-enimidoyl chloride
CID 143382576
2-chloro-5-ethyl-7-methyl-4H-azepine
CID 156280333
(4Z)-2-methyl-N-prop-1-en-2-ylhexa-1,4-dien-3-imine
CID 156281126
(4E)-5-chloro-N-ethenyl-2-methylhexa-1,4-dien-3-imine
CID 169858636
N-[(E)-1-chlorobut-1-enyl]-3-methylbut-3-en-2-imine
CID 173794250
(6Z)-N-(1-chloroethenyl)-6-ethylidenecyclohexa-2,4-dien-1-imine
CID 173822737
N-(1-chloroethenyl)-3,4-dimethylpent-3-en-2-imine
CID 173908297
2-methyl-N-[(Z)-pent-2-en-3-yl]hepta-1,4,5,6-tetraen-3-imine
CID 141949083

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,8-dimethyl-4,5-dihydroazocine?
The IUPAC name of 2-chloro-7,8-dimethyl-4,5-dihydroazocine (CID 123890337) is 2-chloro-7,8-dimethyl-4,5-dihydroazocine.
What is the SMILES notation for 2-chloro-7,8-dimethyl-4,5-dihydroazocine?
The canonical SMILES for 2-chloro-7,8-dimethyl-4,5-dihydroazocine is CC1=CCCC=C(Cl)N=C1C.
What is the InChIKey of 2-chloro-7,8-dimethyl-4,5-dihydroazocine?
The InChIKey is BEMXIJITJQAKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-7-5-3-4-6-9(10)11-8(7)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-chloro-7,8-dimethyl-4,5-dihydroazocine?
2-chloro-7,8-dimethyl-4,5-dihydroazocine has a molecular weight of 169.65 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,8-dimethyl-4,5-dihydroazocine is sourced from PubChem (CID 123890337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).