6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine

C13H16BrN — CID 91083457

IUPAC6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine
SMILESCC1=C2C=CC=CN2C(CBr)=C(C)CC1
InChIInChI=1S/C13H16BrN/c1-10-6-7-11(2)13(9-14)15-8-4-3-5-12(10)15/h3-5,8H,6-7,9H2,1-2H3
InChIKeyKBHYTFCZTDMJFE-UHFFFAOYSA-N
MW266.18 g/mol
LogP4.11
Rot. Bonds1

About 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine

6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine (PubChem CID 91083457) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine.

Molecular Properties

Compound Name6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine
PubChem CID91083457
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine
SMILESCC1=C2C=CC=CN2C(CBr)=C(C)CC1
InChIInChI=1S/C13H16BrN/c1-10-6-7-11(2)13(9-14)15-8-4-3-5-12(10)15/h3-5,8H,6-7,9H2,1-2H3
InChIKeyKBHYTFCZTDMJFE-UHFFFAOYSA-N
XLogP4.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N,2-diethyl-N-methyl-3-methylidenecyclohexa-1,5-dien-1-amine
CID 122514657
5-(Bromomethyl)-1-methyl-2-methylidenepyridine
CID 123372442
2-(Bromomethyl)-1-propan-2-yl-4-propylazepine
CID 130306801
5-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-1-methyl-2-methylidenepyridine
CID 132050977
1-[(E)-2-cyclohexa-1,3-dien-1-ylprop-1-enyl]-2-methyl-6-methylidenepyridine
CID 134316346
1-(1-Bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine
CID 138501761
5-but-1-en-2-yl-2-methylidene-1-[(Z)-prop-1-enyl]pyridine
CID 138532988
7-Methyl-8,9-dihydropyrido[1,2-a]azepine
CID 141900934
1-[(E)-2-cyclohexa-1,3-dien-1-ylprop-1-enyl]-2-methyl-7-methylidene-1-azacyclohepta-2,3,5-triene
CID 142298051
4-Bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine
CID 142548878
N,5-diethyl-N-methylcyclohexa-1,5-dien-1-amine
CID 145558643
2-Buta-1,3-dienylidene-1,4-bis(prop-1-en-2-yl)pyridine
CID 146317905

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine?
The IUPAC name of 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine (CID 91083457) is 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine.
What is the SMILES notation for 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine?
The canonical SMILES for 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine is CC1=C2C=CC=CN2C(CBr)=C(C)CC1.
What is the InChIKey of 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine?
The InChIKey is KBHYTFCZTDMJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-10-6-7-11(2)13(9-14)15-8-4-3-5-12(10)15/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine?
6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine has a molecular weight of 266.18 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-7,10-dimethyl-8,9-dihydropyrido[1,2-a]azepine is sourced from PubChem (CID 91083457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).