(2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone

C9H13Cl2NO — CID 126992695

IUPAC(2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone
SMILESCC1CN(C(=O)C2(C)CC2(Cl)Cl)C1
InChIInChI=1S/C9H13Cl2NO/c1-6-3-12(4-6)7(13)8(2)5-9(8,10)11/h6H,3-5H2,1-2H3
InChIKeyGCKJYSYKISAFTG-UHFFFAOYSA-N
MW222.11 g/mol
LogP2.05
Rot. Bonds1

About (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone

(2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone (PubChem CID 126992695) has the molecular formula C9H13Cl2NO and a molecular weight of 222.11 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone
PubChem CID126992695
Molecular FormulaC9H13Cl2NO
Molecular Weight222.11 g/mol
Exact Mass221.04
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone
SMILESCC1CN(C(=O)C2(C)CC2(Cl)Cl)C1
InChIInChI=1S/C9H13Cl2NO/c1-6-3-12(4-6)7(13)8(2)5-9(8,10)11/h6H,3-5H2,1-2H3
InChIKeyGCKJYSYKISAFTG-UHFFFAOYSA-N
XLogP2.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone (CID 126992695) is (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone is CC1CN(C(=O)C2(C)CC2(Cl)Cl)C1.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone?
The InChIKey is GCKJYSYKISAFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2NO/c1-6-3-12(4-6)7(13)8(2)5-9(8,10)11/h6H,3-5H2,1-2H3.
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone?
(2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone has a molecular weight of 222.11 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)-(3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 126992695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).