(E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one

C19H20N4O2 — CID 135158890

IUPAC(E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one
SMILESC=C1C=CC(N2CCNCC2)=CN1C(=O)/C=C/c1cccc(N=O)c1
InChIInChI=1S/C19H20N4O2/c1-15-5-7-18(22-11-9-20-10-12-22)14-23(15)19(24)8-6-16-3-2-4-17(13-16)21-25/h2-8,13-14,20H,1,9-12H2/b8-6+
InChIKeySYSLACKMTLZXPN-SOFGYWHQSA-N
MW336.40 g/mol
LogP2.76
Rot. Bonds4

About (E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one

(E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one (PubChem CID 135158890) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one
PubChem CID135158890
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one
SMILESC=C1C=CC(N2CCNCC2)=CN1C(=O)/C=C/c1cccc(N=O)c1
InChIInChI=1S/C19H20N4O2/c1-15-5-7-18(22-11-9-20-10-12-22)14-23(15)19(24)8-6-16-3-2-4-17(13-16)21-25/h2-8,13-14,20H,1,9-12H2/b8-6+
InChIKeySYSLACKMTLZXPN-SOFGYWHQSA-N
XLogP2.76
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.76
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)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one (CID 135158890) is (E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one is C=C1C=CC(N2CCNCC2)=CN1C(=O)/C=C/c1cccc(N=O)c1.
What is the InChIKey of (E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one?
The InChIKey is SYSLACKMTLZXPN-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-15-5-7-18(22-11-9-20-10-12-22)14-23(15)19(24)8-6-16-3-2-4-17(13-16)21-25/h2-8,13-14,20H,1,9-12H2/b8-6+.
What are the key properties of (E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one?
(E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one has a molecular weight of 336.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methylidene-5-piperazin-1-yl-1-pyridinyl)-3-(3-nitrosophenyl)prop-2-en-1-one is sourced from PubChem (CID 135158890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).