1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine

C16H16N2O2S — CID 11098613

IUPAC1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(/C=C(\c2ccccc2)N2CCCC2)s1
InChIInChI=1S/C16H16N2O2S/c19-18(20)16-9-8-14(21-16)12-15(17-10-4-5-11-17)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2/b15-12+
InChIKeyOHQQHCXOSMNVFK-NTCAYCPXSA-N
MW300.38 g/mol
LogP4.25
Rot. Bonds4

About 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine

1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine (PubChem CID 11098613) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine.

Molecular Properties

Compound Name1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine
PubChem CID11098613
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(/C=C(\c2ccccc2)N2CCCC2)s1
InChIInChI=1S/C16H16N2O2S/c19-18(20)16-9-8-14(21-16)12-15(17-10-4-5-11-17)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2/b15-12+
InChIKeyOHQQHCXOSMNVFK-NTCAYCPXSA-N
XLogP4.25
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.25
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-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783926
(4-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784457
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine
CID 50916706
1-[2-(4-Nitrophenyl)ethyl]-4-(5-nitrothiophen-2-yl)piperazine
CID 44328132
N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
CID 71682483
(3-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 2245071
Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-nitrophenyl)methyl)-, monohydrochloride
CID 3041300
Piperazine, 1-(5-nitro-2-thienyl)-4-(phenylmethyl)-
CID 4109638
N-[(4-chlorophenyl)methyl]-1-cyclohexyl-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70682171
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675446
1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70684286
N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70688532

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine?
The IUPAC name of 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine (CID 11098613) is 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine.
What is the SMILES notation for 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine?
The canonical SMILES for 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine is O=[N+]([O-])c1ccc(/C=C(\c2ccccc2)N2CCCC2)s1.
What is the InChIKey of 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine?
The InChIKey is OHQQHCXOSMNVFK-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-18(20)16-9-8-14(21-16)12-15(17-10-4-5-11-17)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2/b15-12+.
What are the key properties of 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine?
1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine has a molecular weight of 300.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(5-nitrothiophen-2-yl)-1-phenylethenyl]pyrrolidine is sourced from PubChem (CID 11098613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).