4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine

C12H19ClN2O2 — CID 70276098

IUPAC4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine
SMILESCOC1=C(Cl)C=C(N2CCN(O)C(C)C2)CC1
InChIInChI=1S/C12H19ClN2O2/c1-9-8-14(5-6-15(9)16)10-3-4-12(17-2)11(13)7-10/h7,9,16H,3-6,8H2,1-2H3
InChIKeyUFNVPXAAFHIQMS-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.16
Rot. Bonds2

About 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine

4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine (PubChem CID 70276098) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine.

Molecular Properties

Compound Name4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine
PubChem CID70276098
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine
SMILESCOC1=C(Cl)C=C(N2CCN(O)C(C)C2)CC1
InChIInChI=1S/C12H19ClN2O2/c1-9-8-14(5-6-15(9)16)10-3-4-12(17-2)11(13)7-10/h7,9,16H,3-6,8H2,1-2H3
InChIKeyUFNVPXAAFHIQMS-UHFFFAOYSA-N
XLogP2.16
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine?
The IUPAC name of 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine (CID 70276098) is 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine.
What is the SMILES notation for 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine?
The canonical SMILES for 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine is COC1=C(Cl)C=C(N2CCN(O)C(C)C2)CC1.
What is the InChIKey of 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine?
The InChIKey is UFNVPXAAFHIQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-9-8-14(5-6-15(9)16)10-3-4-12(17-2)11(13)7-10/h7,9,16H,3-6,8H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine?
4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine has a molecular weight of 258.75 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)-1-hydroxy-2-methylpiperazine is sourced from PubChem (CID 70276098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).