(E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile

C15H13N3O2 — CID 11369152

IUPAC(E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile
SMILESCOCn1nc(-c2ccccc2)c(/C=C/C#N)cc1=O
InChIInChI=1S/C15H13N3O2/c1-20-11-18-14(19)10-13(8-5-9-16)15(17-18)12-6-3-2-4-7-12/h2-8,10H,11H2,1H3/b8-5+
InChIKeyWFDLETIGIKWMQN-VMPITWQZSA-N
MW267.29 g/mol
LogP2.05
Rot. Bonds4

About (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile

(E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile (PubChem CID 11369152) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile
PubChem CID11369152
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name(E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile
SMILESCOCn1nc(-c2ccccc2)c(/C=C/C#N)cc1=O
InChIInChI=1S/C15H13N3O2/c1-20-11-18-14(19)10-13(8-5-9-16)15(17-18)12-6-3-2-4-7-12/h2-8,10H,11H2,1H3/b8-5+
InChIKeyWFDLETIGIKWMQN-VMPITWQZSA-N
XLogP2.05
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile (CID 11369152) is (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile is COCn1nc(-c2ccccc2)c(/C=C/C#N)cc1=O.
What is the InChIKey of (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile?
The InChIKey is WFDLETIGIKWMQN-VMPITWQZSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-11-18-14(19)10-13(8-5-9-16)15(17-18)12-6-3-2-4-7-12/h2-8,10H,11H2,1H3/b8-5+.
What are the key properties of (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile?
(E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile has a molecular weight of 267.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(methoxymethyl)-6-oxo-3-phenylpyridazin-4-yl]prop-2-enenitrile is sourced from PubChem (CID 11369152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).