(2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride

C12H22ClNO — CID 50990285

IUPAC(2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
SMILESCC/C(C)=C1/CCC(CN(C)C)C1=O.Cl
InChIInChI=1S/C12H21NO.ClH/c1-5-9(2)11-7-6-10(12(11)14)8-13(3)4;/h10H,5-8H2,1-4H3;1H/b11-9-;
InChIKeyRYBGRWXYUTXBDA-KSIDEHCFSA-N
MW231.77 g/mol
LogP2.68
Rot. Bonds3

About (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride

(2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride (PubChem CID 50990285) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
PubChem CID50990285
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name(2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride
SMILESCC/C(C)=C1/CCC(CN(C)C)C1=O.Cl
InChIInChI=1S/C12H21NO.ClH/c1-5-9(2)11-7-6-10(12(11)14)8-13(3)4;/h10H,5-8H2,1-4H3;1H/b11-9-;
InChIKeyRYBGRWXYUTXBDA-KSIDEHCFSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
The IUPAC name of (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride (CID 50990285) is (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
The canonical SMILES for (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride is CC/C(C)=C1/CCC(CN(C)C)C1=O.Cl.
What is the InChIKey of (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
The InChIKey is RYBGRWXYUTXBDA-KSIDEHCFSA-N. The full InChI is InChI=1S/C12H21NO.ClH/c1-5-9(2)11-7-6-10(12(11)14)8-13(3)4;/h10H,5-8H2,1-4H3;1H/b11-9-;.
What are the key properties of (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride?
(2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride has a molecular weight of 231.77 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-butan-2-ylidene-5-[(dimethylamino)methyl]cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 50990285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).