cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride

C11H16ClNO2 — CID 174278895

IUPACcyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride
SMILESCC(C)=CC1C(C(=O)OC#N)C1(C)C.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-7(2)5-8-9(11(8,3)4)10(13)14-6-12;/h5,8-9H,1-4H3;1H
InChIKeyXAISCJXQPNBQLZ-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.67
Rot. Bonds2

About cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride

cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride (PubChem CID 174278895) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namecyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride
PubChem CID174278895
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Namecyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride
SMILESCC(C)=CC1C(C(=O)OC#N)C1(C)C.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-7(2)5-8-9(11(8,3)4)10(13)14-6-12;/h5,8-9H,1-4H3;1H
InChIKeyXAISCJXQPNBQLZ-UHFFFAOYSA-N
XLogP2.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride?
The IUPAC name of cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride (CID 174278895) is cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride.
What is the SMILES notation for cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride?
The canonical SMILES for cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride is CC(C)=CC1C(C(=O)OC#N)C1(C)C.Cl.
What is the InChIKey of cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride?
The InChIKey is XAISCJXQPNBQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-7(2)5-8-9(11(8,3)4)10(13)14-6-12;/h5,8-9H,1-4H3;1H.
What are the key properties of cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride?
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 174278895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).