2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile

C19H15N3O2 — CID 70616326

IUPAC2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile
SMILESCCN1/C(=C/c2ccc([N+](=O)[O-])cc2C#N)C=Cc2ccccc21
InChIInChI=1S/C19H15N3O2/c1-2-21-17(9-7-14-5-3-4-6-19(14)21)11-15-8-10-18(22(23)24)12-16(15)13-20/h3-12H,2H2,1H3/b17-11+
InChIKeyYPFYFKMONGOKLV-GZTJUZNOSA-N
MW317.35 g/mol
LogP4.36
Rot. Bonds3

About 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile

2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile (PubChem CID 70616326) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile
PubChem CID70616326
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile
SMILESCCN1/C(=C/c2ccc([N+](=O)[O-])cc2C#N)C=Cc2ccccc21
InChIInChI=1S/C19H15N3O2/c1-2-21-17(9-7-14-5-3-4-6-19(14)21)11-15-8-10-18(22(23)24)12-16(15)13-20/h3-12H,2H2,1H3/b17-11+
InChIKeyYPFYFKMONGOKLV-GZTJUZNOSA-N
XLogP4.36
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile (CID 70616326) is 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile is CCN1/C(=C/c2ccc([N+](=O)[O-])cc2C#N)C=Cc2ccccc21.
What is the InChIKey of 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile?
The InChIKey is YPFYFKMONGOKLV-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-2-21-17(9-7-14-5-3-4-6-19(14)21)11-15-8-10-18(22(23)24)12-16(15)13-20/h3-12H,2H2,1H3/b17-11+.
What are the key properties of 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile?
2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile has a molecular weight of 317.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile is sourced from PubChem (CID 70616326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).