[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone

C12H18Cl2N2O — CID 28842887

IUPAC[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)[C@]2(C)CC2(Cl)Cl)CC1
InChIInChI=1S/C12H18Cl2N2O/c1-3-4-15-5-7-16(8-6-15)10(17)11(2)9-12(11,13)14/h3H,1,4-9H2,2H3/t11-/m0/s1
InChIKeyJLYVAVNFBVRRIM-NSHDSACASA-N
MW277.19 g/mol
LogP1.90
Rot. Bonds3

About [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone

[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone (PubChem CID 28842887) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone
PubChem CID28842887
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)[C@]2(C)CC2(Cl)Cl)CC1
InChIInChI=1S/C12H18Cl2N2O/c1-3-4-15-5-7-16(8-6-15)10(17)11(2)9-12(11,13)14/h3H,1,4-9H2,2H3/t11-/m0/s1
InChIKeyJLYVAVNFBVRRIM-NSHDSACASA-N
XLogP1.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone (CID 28842887) is [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone.
What is the SMILES notation for [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The canonical SMILES for [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone is C=CCN1CCN(C(=O)[C@]2(C)CC2(Cl)Cl)CC1.
What is the InChIKey of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The InChIKey is JLYVAVNFBVRRIM-NSHDSACASA-N. The full InChI is InChI=1S/C12H18Cl2N2O/c1-3-4-15-5-7-16(8-6-15)10(17)11(2)9-12(11,13)14/h3H,1,4-9H2,2H3/t11-/m0/s1.
What are the key properties of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone?
[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone has a molecular weight of 277.19 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-prop-2-enylpiperazin-1-yl)methanone is sourced from PubChem (CID 28842887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).