(E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol

C12H15ClN2O2 — CID 70829622

IUPAC(E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol
SMILESCOc1cc(N2CCN/C(=C/O)C2)ccc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-17-12-6-10(2-3-11(12)13)15-5-4-14-9(7-15)8-16/h2-3,6,8,14,16H,4-5,7H2,1H3/b9-8+
InChIKeyMHKORUYSKGSKFF-CMDGGOBGSA-N
MW254.72 g/mol
LogP2.16
Rot. Bonds2

About (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol

(E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol (PubChem CID 70829622) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol.

Molecular Properties

Compound Name(E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol
PubChem CID70829622
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name(E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol
SMILESCOc1cc(N2CCN/C(=C/O)C2)ccc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-17-12-6-10(2-3-11(12)13)15-5-4-14-9(7-15)8-16/h2-3,6,8,14,16H,4-5,7H2,1H3/b9-8+
InChIKeyMHKORUYSKGSKFF-CMDGGOBGSA-N
XLogP2.16
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol?
The IUPAC name of (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol (CID 70829622) is (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol.
What is the SMILES notation for (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol?
The canonical SMILES for (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol is COc1cc(N2CCN/C(=C/O)C2)ccc1Cl.
What is the InChIKey of (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol?
The InChIKey is MHKORUYSKGSKFF-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-17-12-6-10(2-3-11(12)13)15-5-4-14-9(7-15)8-16/h2-3,6,8,14,16H,4-5,7H2,1H3/b9-8+.
What are the key properties of (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol?
(E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol has a molecular weight of 254.72 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol is sourced from PubChem (CID 70829622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).