(5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride

C12H22ClNO — CID 21141929

IUPAC(5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride
SMILESCC(C)/C=C1\CCC(CN(C)C)C1=O.Cl
InChIInChI=1S/C12H21NO.ClH/c1-9(2)7-10-5-6-11(12(10)14)8-13(3)4;/h7,9,11H,5-6,8H2,1-4H3;1H/b10-7+;
InChIKeyQECUABWGFUZPAT-HCUGZAAXSA-N
MW231.77 g/mol
LogP2.53
Rot. Bonds3

About (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride

(5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride (PubChem CID 21141929) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride
PubChem CID21141929
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name(5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride
SMILESCC(C)/C=C1\CCC(CN(C)C)C1=O.Cl
InChIInChI=1S/C12H21NO.ClH/c1-9(2)7-10-5-6-11(12(10)14)8-13(3)4;/h7,9,11H,5-6,8H2,1-4H3;1H/b10-7+;
InChIKeyQECUABWGFUZPAT-HCUGZAAXSA-N
XLogP2.53
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 ≤ 52.53
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 (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride?
The IUPAC name of (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride (CID 21141929) is (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride?
The canonical SMILES for (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride is CC(C)/C=C1\CCC(CN(C)C)C1=O.Cl.
What is the InChIKey of (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride?
The InChIKey is QECUABWGFUZPAT-HCUGZAAXSA-N. The full InChI is InChI=1S/C12H21NO.ClH/c1-9(2)7-10-5-6-11(12(10)14)8-13(3)4;/h7,9,11H,5-6,8H2,1-4H3;1H/b10-7+;.
What are the key properties of (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride?
(5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride has a molecular weight of 231.77 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(dimethylamino)methyl]-5-(2-methylpropylidene)cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 21141929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).