(E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one

C16H20N2O4 — CID 166921207

IUPAC(E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(CN=O)CC2)c(O)c1
InChIInChI=1S/C16H20N2O4/c1-22-14-4-2-13(15(19)10-14)3-5-16(20)18-8-6-12(7-9-18)11-17-21/h2-5,10,12,19H,6-9,11H2,1H3/b5-3+
InChIKeyYOZFIKANZCFUAF-HWKANZROSA-N
MW304.35 g/mol
LogP2.42
Rot. Bonds5

About (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 166921207) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID166921207
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(CN=O)CC2)c(O)c1
InChIInChI=1S/C16H20N2O4/c1-22-14-4-2-13(15(19)10-14)3-5-16(20)18-8-6-12(7-9-18)11-17-21/h2-5,10,12,19H,6-9,11H2,1H3/b5-3+
InChIKeyYOZFIKANZCFUAF-HWKANZROSA-N
XLogP2.42
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one (CID 166921207) is (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC(CN=O)CC2)c(O)c1.
What is the InChIKey of (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YOZFIKANZCFUAF-HWKANZROSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-22-14-4-2-13(15(19)10-14)3-5-16(20)18-8-6-12(7-9-18)11-17-21/h2-5,10,12,19H,6-9,11H2,1H3/b5-3+.
What are the key properties of (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 304.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxy-4-methoxyphenyl)-1-[4-(nitrosomethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166921207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).