2-chloro-3-methyl-4,5-dihydroazocine

C8H10ClN — CID 163799912

IUPAC2-chloro-3-methyl-4,5-dihydroazocine
SMILESCC1=C(Cl)N=CC=CCC1
InChIInChI=1S/C8H10ClN/c1-7-5-3-2-4-6-10-8(7)9/h2,4,6H,3,5H2,1H3
InChIKeyNEBPNADVVTUVFF-UHFFFAOYSA-N
MW155.63 g/mol
LogP2.88
Rot. Bonds

About 2-chloro-3-methyl-4,5-dihydroazocine

2-chloro-3-methyl-4,5-dihydroazocine (PubChem CID 163799912) has the molecular formula C8H10ClN and a molecular weight of 155.63 g/mol. Its IUPAC name is 2-chloro-3-methyl-4,5-dihydroazocine.

Molecular Properties

Compound Name2-chloro-3-methyl-4,5-dihydroazocine
PubChem CID163799912
Molecular FormulaC8H10ClN
Molecular Weight155.63 g/mol
Exact Mass155.05
IUPAC Name2-chloro-3-methyl-4,5-dihydroazocine
SMILESCC1=C(Cl)N=CC=CCC1
InChIInChI=1S/C8H10ClN/c1-7-5-3-2-4-6-10-8(7)9/h2,4,6H,3,5H2,1H3
InChIKeyNEBPNADVVTUVFF-UHFFFAOYSA-N
XLogP2.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.63
LogP ≤ 52.88
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

N,3-dimethylhex-2-en-1-imine
CID 73829296
N,5-dimethylhexa-2,5-dienimidoyl chloride
CID 90760612
N,3-dimethylhex-2-enimidoyl chloride
CID 90815478
3-Methyl-4,5-dihydroazocine
CID 90842059
2,3-Dimethyl-4,5-dihydroazocine
CID 91484682
(2Z)-N-ethyl-3-methylhexa-2,5-dien-1-imine
CID 91555619
6-Methyl-4,5-dihydroazocine
CID 91559276
(2E)-N-ethenyl-3,5-dimethylhexa-2,5-dien-1-imine
CID 117754615
3-chloro-5-ethyl-2-methyl-4H-azepine
CID 123166609
7,8-Dichloro-6-methyl-4,5-dihydroazocine
CID 123997859
(2Z,6E)-6-methyl-4,5-dihydroazocine
CID 142008915
(2E,6Z)-2,3-dimethyl-4,5-dihydroazocine
CID 142128584

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4,5-dihydroazocine?
The IUPAC name of 2-chloro-3-methyl-4,5-dihydroazocine (CID 163799912) is 2-chloro-3-methyl-4,5-dihydroazocine.
What is the SMILES notation for 2-chloro-3-methyl-4,5-dihydroazocine?
The canonical SMILES for 2-chloro-3-methyl-4,5-dihydroazocine is CC1=C(Cl)N=CC=CCC1.
What is the InChIKey of 2-chloro-3-methyl-4,5-dihydroazocine?
The InChIKey is NEBPNADVVTUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN/c1-7-5-3-2-4-6-10-8(7)9/h2,4,6H,3,5H2,1H3.
What are the key properties of 2-chloro-3-methyl-4,5-dihydroazocine?
2-chloro-3-methyl-4,5-dihydroazocine has a molecular weight of 155.63 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4,5-dihydroazocine is sourced from PubChem (CID 163799912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).