(1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate

C13H15Cl2NO3 — CID 169177800

IUPAC(1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate
SMILESCN1CCCC1COC(=O)c1c(Cl)ccc(Cl)c1O
InChIInChI=1S/C13H15Cl2NO3/c1-16-6-2-3-8(16)7-19-13(18)11-9(14)4-5-10(15)12(11)17/h4-5,8,17H,2-3,6-7H2,1H3
InChIKeyKXUNBGILHMIQHW-UHFFFAOYSA-N
MW304.17 g/mol
LogP2.95
Rot. Bonds3

About (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate

(1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate (PubChem CID 169177800) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate
PubChem CID169177800
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name(1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate
SMILESCN1CCCC1COC(=O)c1c(Cl)ccc(Cl)c1O
InChIInChI=1S/C13H15Cl2NO3/c1-16-6-2-3-8(16)7-19-13(18)11-9(14)4-5-10(15)12(11)17/h4-5,8,17H,2-3,6-7H2,1H3
InChIKeyKXUNBGILHMIQHW-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate?
The IUPAC name of (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate (CID 169177800) is (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate.
What is the SMILES notation for (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate?
The canonical SMILES for (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate is CN1CCCC1COC(=O)c1c(Cl)ccc(Cl)c1O.
What is the InChIKey of (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate?
The InChIKey is KXUNBGILHMIQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-16-6-2-3-8(16)7-19-13(18)11-9(14)4-5-10(15)12(11)17/h4-5,8,17H,2-3,6-7H2,1H3.
What are the key properties of (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate?
(1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate has a molecular weight of 304.17 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-2-yl)methyl 3,6-dichloro-2-hydroxybenzoate is sourced from PubChem (CID 169177800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).