6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride

C8H12ClNO — CID 168878796

IUPAC6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride
SMILESCC1(C)C2CNC(C(=O)Cl)C21
InChIInChI=1S/C8H12ClNO/c1-8(2)4-3-10-6(5(4)8)7(9)11/h4-6,10H,3H2,1-2H3
InChIKeyUJTNLSHGDKRJHD-UHFFFAOYSA-N
MW173.64 g/mol
LogP1.00
Rot. Bonds1

About 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride

6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride (PubChem CID 168878796) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride.

Molecular Properties

Compound Name6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride
PubChem CID168878796
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride
SMILESCC1(C)C2CNC(C(=O)Cl)C21
InChIInChI=1S/C8H12ClNO/c1-8(2)4-3-10-6(5(4)8)7(9)11/h4-6,10H,3H2,1-2H3
InChIKeyUJTNLSHGDKRJHD-UHFFFAOYSA-N
XLogP1.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 91535472
(1R,2S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;hydrochloride
CID 163342230
(1R,2S,5S)-N,6,6-trimethyl-N-oxido-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 174243631
N-[4-amino-3-hydroxy-1-[(1R,2S)-2-methylcyclopropyl]-4-oxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171749223
[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 59551331
2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 75244902
1-[(3S)-6,6-dimethyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]ethanone
CID 70337370
(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
N-[1-amino-2-(2-oxopiperidin-3-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481479
sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate
CID 169053030
methyl 2-[[(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-pyridin-3-ylacetate
CID 167521642
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 19102317

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride?
The IUPAC name of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride (CID 168878796) is 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride.
What is the SMILES notation for 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride?
The canonical SMILES for 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride is CC1(C)C2CNC(C(=O)Cl)C21.
What is the InChIKey of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride?
The InChIKey is UJTNLSHGDKRJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-8(2)4-3-10-6(5(4)8)7(9)11/h4-6,10H,3H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride?
6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride has a molecular weight of 173.64 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl chloride is sourced from PubChem (CID 168878796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).