2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile

C20H15N3O4 — CID 6223643

IUPAC2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC#N
InChIInChI=1S/C20H15N3O4/c1-26-19-13-14(6-10-18(19)27-12-11-21)5-8-16-9-7-15-3-2-4-17(23(24)25)20(15)22-16/h2-10,13H,12H2,1H3/b8-5+
InChIKeyJZJZDFRLKJRKND-VMPITWQZSA-N
MW361.36 g/mol
LogP4.22
Rot. Bonds6

About 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile

2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile (PubChem CID 6223643) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile
PubChem CID6223643
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC#N
InChIInChI=1S/C20H15N3O4/c1-26-19-13-14(6-10-18(19)27-12-11-21)5-8-16-9-7-15-3-2-4-17(23(24)25)20(15)22-16/h2-10,13H,12H2,1H3/b8-5+
InChIKeyJZJZDFRLKJRKND-VMPITWQZSA-N
XLogP4.22
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile 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 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile (CID 6223643) is 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile is COc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile?
The InChIKey is JZJZDFRLKJRKND-VMPITWQZSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-26-19-13-14(6-10-18(19)27-12-11-21)5-8-16-9-7-15-3-2-4-17(23(24)25)20(15)22-16/h2-10,13H,12H2,1H3/b8-5+.
What are the key properties of 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile has a molecular weight of 361.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile is sourced from PubChem (CID 6223643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).