[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol

C13H16ClN3O2 — CID 121331236

IUPAC[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol
SMILESCC1CNCCN1c1nc2cc(Cl)cc(CO)c2o1
InChIInChI=1S/C13H16ClN3O2/c1-8-6-15-2-3-17(8)13-16-11-5-10(14)4-9(7-18)12(11)19-13/h4-5,8,15,18H,2-3,6-7H2,1H3
InChIKeyYCLASGWKQWSNNQ-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.77
Rot. Bonds2

About [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol

[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol (PubChem CID 121331236) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol.

Molecular Properties

Compound Name[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol
PubChem CID121331236
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol
SMILESCC1CNCCN1c1nc2cc(Cl)cc(CO)c2o1
InChIInChI=1S/C13H16ClN3O2/c1-8-6-15-2-3-17(8)13-16-11-5-10(14)4-9(7-18)12(11)19-13/h4-5,8,15,18H,2-3,6-7H2,1H3
InChIKeyYCLASGWKQWSNNQ-UHFFFAOYSA-N
XLogP1.77
TPSA61.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol?
The IUPAC name of [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol (CID 121331236) is [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol.
What is the SMILES notation for [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol?
The canonical SMILES for [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol is CC1CNCCN1c1nc2cc(Cl)cc(CO)c2o1.
What is the InChIKey of [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol?
The InChIKey is YCLASGWKQWSNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-8-6-15-2-3-17(8)13-16-11-5-10(14)4-9(7-18)12(11)19-13/h4-5,8,15,18H,2-3,6-7H2,1H3.
What are the key properties of [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol?
[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol has a molecular weight of 281.74 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol is sourced from PubChem (CID 121331236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).