2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline

C16H12N2O2S — CID 9447549

IUPAC2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline
SMILESCc1ccsc1/C=C/c1ccc2c([N+](=O)[O-])cccc2n1
InChIInChI=1S/C16H12N2O2S/c1-11-9-10-21-16(11)8-6-12-5-7-13-14(17-12)3-2-4-15(13)18(19)20/h2-10H,1H3/b8-6+
InChIKeyLUXXNSWBAZNYNG-SOFGYWHQSA-N
MW296.35 g/mol
LogP4.68
Rot. Bonds3

About 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline

2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline (PubChem CID 9447549) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline.

Molecular Properties

Compound Name2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline
PubChem CID9447549
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline
SMILESCc1ccsc1/C=C/c1ccc2c([N+](=O)[O-])cccc2n1
InChIInChI=1S/C16H12N2O2S/c1-11-9-10-21-16(11)8-6-12-5-7-13-14(17-12)3-2-4-15(13)18(19)20/h2-10H,1H3/b8-6+
InChIKeyLUXXNSWBAZNYNG-SOFGYWHQSA-N
XLogP4.68
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.68
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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Related Compounds

2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-nitroquinoline
CID 6185582
5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
CID 3671675
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitroquinoline
CID 3451243
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-5-nitroquinoline
CID 9447543
5-nitro-2-[2-(2-phenylmethoxyphenyl)ethenyl]quinoline
CID 3395564
2-iodo-6-methoxy-4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenol
CID 135557857
2-[2-[5-(2,3-dichlorophenyl)furan-2-yl]ethenyl]-5-nitroquinoline
CID 3876576
2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline
CID 9447581
2-[2-(4-butoxy-3-ethoxyphenyl)ethenyl]-5-nitroquinoline
CID 5032950
2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline
CID 5145871
N-ethyl-5-nitroquinolin-2-amine
CID 59551851
2-[(E)-2-chloroethenyl]-4-nitroquinoline
CID 19035003

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline?
The IUPAC name of 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline (CID 9447549) is 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline.
What is the SMILES notation for 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline?
The canonical SMILES for 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline is Cc1ccsc1/C=C/c1ccc2c([N+](=O)[O-])cccc2n1.
What is the InChIKey of 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline?
The InChIKey is LUXXNSWBAZNYNG-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-11-9-10-21-16(11)8-6-12-5-7-13-14(17-12)3-2-4-15(13)18(19)20/h2-10H,1H3/b8-6+.
What are the key properties of 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline?
2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline has a molecular weight of 296.35 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5-nitroquinoline is sourced from PubChem (CID 9447549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).