1-(1-bromoethyl)-3,6-dihydro-2H-pyridine

C7H12BrN — CID 174278669

IUPAC1-(1-bromoethyl)-3,6-dihydro-2H-pyridine
SMILESCC(Br)N1CC=CCC1
InChIInChI=1S/C7H12BrN/c1-7(8)9-5-3-2-4-6-9/h2-3,7H,4-6H2,1H3
InChIKeyVNYGVBGXQKBMHR-UHFFFAOYSA-N
MW190.08 g/mol
LogP1.99
Rot. Bonds1

About 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine

1-(1-bromoethyl)-3,6-dihydro-2H-pyridine (PubChem CID 174278669) has the molecular formula C7H12BrN and a molecular weight of 190.08 g/mol. Its IUPAC name is 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(1-bromoethyl)-3,6-dihydro-2H-pyridine
PubChem CID174278669
Molecular FormulaC7H12BrN
Molecular Weight190.08 g/mol
Exact Mass189.02
IUPAC Name1-(1-bromoethyl)-3,6-dihydro-2H-pyridine
SMILESCC(Br)N1CC=CCC1
InChIInChI=1S/C7H12BrN/c1-7(8)9-5-3-2-4-6-9/h2-3,7H,4-6H2,1H3
InChIKeyVNYGVBGXQKBMHR-UHFFFAOYSA-N
XLogP1.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.08
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-cyclopropylethyl)-3,6-dihydro-2H-pyridine
CID 130734768
1-(3-methoxybutan-2-yl)-3,6-dihydro-2H-pyridine
CID 130771109
ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 169145836
1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 15468712
N-[2-(3,6-dihydro-2H-pyridin-1-yl)propyl]cyclopropanamine
CID 114412969
ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine
CID 170601853
1-propan-2-ylazepane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 176703713
1-octan-4-yl-3,6-dihydro-2H-pyridine
CID 90965036
1-(1-propan-2-ylazetidin-3-yl)-3,6-dihydro-2H-pyridine
CID 170255458
2-(3,6-dihydro-2H-pyridin-1-yl)butanoic acid
CID 82364065
1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 176704009
3-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-4-methylpentan-1-one
CID 114408795

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine (CID 174278669) is 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine is CC(Br)N1CC=CCC1.
What is the InChIKey of 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is VNYGVBGXQKBMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN/c1-7(8)9-5-3-2-4-6-9/h2-3,7H,4-6H2,1H3.
What are the key properties of 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine?
1-(1-bromoethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 190.08 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 174278669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).