2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride

C14H22ClNO — CID 3021242

IUPAC2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride
SMILESCl.O=C1C2=C(CCCC2)CC1CN1CCCC1
InChIInChI=1S/C14H21NO.ClH/c16-14-12(10-15-7-3-4-8-15)9-11-5-1-2-6-13(11)14;/h12H,1-10H2;1H
InChIKeyWTJYJMGMXJBQKC-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.96
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride

2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride (PubChem CID 3021242) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride
PubChem CID3021242
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride
SMILESCl.O=C1C2=C(CCCC2)CC1CN1CCCC1
InChIInChI=1S/C14H21NO.ClH/c16-14-12(10-15-7-3-4-8-15)9-11-5-1-2-6-13(11)14;/h12H,1-10H2;1H
InChIKeyWTJYJMGMXJBQKC-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride (CID 3021242) is 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride is Cl.O=C1C2=C(CCCC2)CC1CN1CCCC1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride?
The InChIKey is WTJYJMGMXJBQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.ClH/c16-14-12(10-15-7-3-4-8-15)9-11-5-1-2-6-13(11)14;/h12H,1-10H2;1H.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride?
2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride has a molecular weight of 255.79 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-2,3,4,5,6,7-hexahydroinden-1-one;hydrochloride is sourced from PubChem (CID 3021242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).