2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne

C₁₈H₂₃BrClN — CID 142155320

About 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne

2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne (PubChem CID 142155320) has the molecular formula C₁₈H₂₃BrClN and a molecular weight of 368.75 g/mol. Its IUPAC name is 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne.

Molecular Properties

• Compound Name: 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne
• PubChem CID: 142155320
• Molecular Formula: C₁₈H₂₃BrClN
• Molecular Weight: 368.75 g/mol
• Exact Mass: 367.07
• IUPAC Name: 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne
• SMILES: C#CC.CC1=CC(C)c2ccc(Cl)cc2CC1.[H]/N=C/CBr
• InChI: InChI=1S/C13H15Cl.C3H4.C2H4BrN/c1-9-3-4-11-8-12(14)5-6-13(11)10(2)7-9;1-3-2;3-1-2-4/h5-8,10H,3-4H2,1-2H3;1H,2H3;2,4H,1H2/b;;4-2+
• InChIKey: HYRHKHFTWRGHQY-KVDNZAPZSA-N
• XLogP: 6.01
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.75
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne?

The IUPAC name of 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne (CID 142155320) is 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne.

What is the SMILES notation for 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne?

The canonical SMILES for 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne is C#CC.CC1=CC(C)c2ccc(Cl)cc2CC1.[H]/N=C/CBr.

What is the InChIKey of 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne?

The InChIKey is HYRHKHFTWRGHQY-KVDNZAPZSA-N. The full InChI is InChI=1S/C13H15Cl.C3H4.C2H4BrN/c1-9-3-4-11-8-12(14)5-6-13(11)10(2)7-9;1-3-2;3-1-2-4/h5-8,10H,3-4H2,1-2H3;1H,2H3;2,4H,1H2/b;;4-2+.

What are the key properties of 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne?

2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne has a molecular weight of 368.75 g/mol, XLogP of 6.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne is sourced from PubChem (CID 142155320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142155320 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.