(2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride

C11H16ClNO — CID 71416769

IUPAC(2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride
SMILESC[N+]1(C)Cc2cccc(CO)c2C1.[Cl-]
InChIInChI=1S/C11H16NO.ClH/c1-12(2)6-9-4-3-5-10(8-13)11(9)7-12;/h3-5,13H,6-8H2,1-2H3;1H/q+1;/p-1
InChIKeyFYXPPXPQRKQKNT-UHFFFAOYSA-M
MW213.71 g/mol
LogP-1.73
Rot. Bonds1

About (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride

(2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride (PubChem CID 71416769) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride
PubChem CID71416769
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name(2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride
SMILESC[N+]1(C)Cc2cccc(CO)c2C1.[Cl-]
InChIInChI=1S/C11H16NO.ClH/c1-12(2)6-9-4-3-5-10(8-13)11(9)7-12;/h3-5,13H,6-8H2,1-2H3;1H/q+1;/p-1
InChIKeyFYXPPXPQRKQKNT-UHFFFAOYSA-M
XLogP-1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride?
The IUPAC name of (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride (CID 71416769) is (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride.
What is the SMILES notation for (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride?
The canonical SMILES for (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride is C[N+]1(C)Cc2cccc(CO)c2C1.[Cl-].
What is the InChIKey of (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride?
The InChIKey is FYXPPXPQRKQKNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO.ClH/c1-12(2)6-9-4-3-5-10(8-13)11(9)7-12;/h3-5,13H,6-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride?
(2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride has a molecular weight of 213.71 g/mol, XLogP of -1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dihydroisoindol-2-ium-4-yl)methanol chloride is sourced from PubChem (CID 71416769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).