[2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol

C12H17ClN2O2 — CID 3059223

IUPAC[2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol
SMILESC[N+]1([O-])CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2O2/c1-15(17)6-4-14(5-7-15)11-3-2-10(9-16)12(13)8-11/h2-3,8,16H,4-7,9H2,1H3
InChIKeyXOJDMLMOQYOXFT-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.60
Rot. Bonds2

About [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol

[2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol (PubChem CID 3059223) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol
PubChem CID3059223
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name[2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol
SMILESC[N+]1([O-])CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2O2/c1-15(17)6-4-14(5-7-15)11-3-2-10(9-16)12(13)8-11/h2-3,8,16H,4-7,9H2,1H3
InChIKeyXOJDMLMOQYOXFT-UHFFFAOYSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol?
The IUPAC name of [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol (CID 3059223) is [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol.
What is the SMILES notation for [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol?
The canonical SMILES for [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol is C[N+]1([O-])CCN(c2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol?
The InChIKey is XOJDMLMOQYOXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-15(17)6-4-14(5-7-15)11-3-2-10(9-16)12(13)8-11/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol?
[2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol has a molecular weight of 256.73 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol is sourced from PubChem (CID 3059223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).