3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane

C9H14ClN — CID 130863503

IUPAC3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane
SMILESC=C(CCl)CN1CC2CC2C1
InChIInChI=1S/C9H14ClN/c1-7(3-10)4-11-5-8-2-9(8)6-11/h8-9H,1-6H2
InChIKeyFXFOOYHYTZGOOG-UHFFFAOYSA-N
MW171.67 g/mol
LogP1.73
Rot. Bonds3

About 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane

3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 130863503) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane
PubChem CID130863503
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane
SMILESC=C(CCl)CN1CC2CC2C1
InChIInChI=1S/C9H14ClN/c1-7(3-10)4-11-5-8-2-9(8)6-11/h8-9H,1-6H2
InChIKeyFXFOOYHYTZGOOG-UHFFFAOYSA-N
XLogP1.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 51.73
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'}

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Related Compounds

1-[2-(chloromethyl)prop-2-enyl]pyrrolidine
CID 103067565
5-[2-(chloromethyl)prop-2-enyl]-1,2,5-dithiazepane
CID 130708197
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol
CID 130985030
1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one
CID 87798987
1-[2-(chloromethyl)prop-2-enyl]-3,3-difluoropyrrolidine
CID 130704966
2-[(3,5-dimethylpiperidin-1-yl)methyl]-N-propylprop-2-en-1-amine
CID 103068925
3-ethyl-3-azabicyclo[3.1.0]hexane
CID 69176949
2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-propylprop-2-en-1-amine
CID 103068847
(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683076
[1-[2-(chloromethyl)prop-2-enyl]azepan-2-yl]methanol
CID 103067978
(2R,4R)-2-[2-(chloromethyl)prop-2-enyl]-4-fluoro-1-methylpyrrolidine
CID 175795537
(3S,5R)-5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]piperidin-3-ol
CID 130802830

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane (CID 130863503) is 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane is C=C(CCl)CN1CC2CC2C1.
What is the InChIKey of 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is FXFOOYHYTZGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN/c1-7(3-10)4-11-5-8-2-9(8)6-11/h8-9H,1-6H2.
What are the key properties of 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane?
3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 171.67 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)prop-2-enyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 130863503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).