7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane

C9H15BrIN — CID 131134400

IUPAC7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane
SMILESCC12CCN(CCI)CC1C2Br
InChIInChI=1S/C9H15BrIN/c1-9-2-4-12(5-3-11)6-7(9)8(9)10/h7-8H,2-6H2,1H3
InChIKeyJVKBCSBHASQRIY-UHFFFAOYSA-N
MW344.03 g/mol
LogP2.53
Rot. Bonds2

About 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane

7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane (PubChem CID 131134400) has the molecular formula C9H15BrIN and a molecular weight of 344.03 g/mol. Its IUPAC name is 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane
PubChem CID131134400
Molecular FormulaC9H15BrIN
Molecular Weight344.03 g/mol
Exact Mass342.94
IUPAC Name7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane
SMILESCC12CCN(CCI)CC1C2Br
InChIInChI=1S/C9H15BrIN/c1-9-2-4-12(5-3-11)6-7(9)8(9)10/h7-8H,2-6H2,1H3
InChIKeyJVKBCSBHASQRIY-UHFFFAOYSA-N
XLogP2.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.03
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-(2-iodoethyl)-3-methylpyrrolidine
CID 127002189
1-(2-iodoethyl)-3-(methoxymethyl)pyrrolidine
CID 131222845
1-(2-iodoethyl)-4-methylpiperazine
CID 67574455
(2S,6R)-4-(2-iodoethyl)-2,6-dimethylmorpholine
CID 131154609
1-(iodomethyl)-4-methoxy-4-methylpiperidine
CID 166768367
(1R,6S,7R)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane
CID 124710643
4-(2-iodoethyl)-2,6-dimethyl-1,4-thiazinane 1-oxide
CID 130679394
3-ethoxy-1-(2-iodoethyl)azetidine
CID 166768424
3-[(1-methylcyclopropyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 170374649
4-hydroxy-1-propylpiperidine-4-carbonitrile
CID 43436625
3-bromo-1-(3,3-dimethylbutyl)pyrrolidine
CID 80676426
7-propyl-7-azaspiro[3.5]nonan-2-amine
CID 146389071

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane (CID 131134400) is 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane is CC12CCN(CCI)CC1C2Br.
What is the InChIKey of 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane?
The InChIKey is JVKBCSBHASQRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrIN/c1-9-2-4-12(5-3-11)6-7(9)8(9)10/h7-8H,2-6H2,1H3.
What are the key properties of 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane?
7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane has a molecular weight of 344.03 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-iodoethyl)-6-methyl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 131134400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).