2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone

C18H15N2O3S+ — CID 12012700

IUPAC2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1cccs1
InChIInChI=1S/C18H15N2O3S/c21-17(18-2-1-11-24-18)13-19-9-7-15(8-10-19)12-14-3-5-16(6-4-14)20(22)23/h1-11H,12-13H2/q+1
InChIKeySPRASOCYQNEEPR-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone

2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone (PubChem CID 12012700) has the molecular formula C18H15N2O3S+ and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
PubChem CID12012700
Molecular FormulaC18H15N2O3S+
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1cccs1
InChIInChI=1S/C18H15N2O3S/c21-17(18-2-1-11-24-18)13-19-9-7-15(8-10-19)12-14-3-5-16(6-4-14)20(22)23/h1-11H,12-13H2/q+1
InChIKeySPRASOCYQNEEPR-UHFFFAOYSA-N
XLogP3.42
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.42
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64640924
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
N-[(4-nitrophenyl)methylsulfonyl]thiophene-2-carboxamide
CID 86997903
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889
2-(4-nitrophenyl)-N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetamide
CID 6323013
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2396640

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone (CID 12012700) is 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone is O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1cccs1.
What is the InChIKey of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
The InChIKey is SPRASOCYQNEEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2O3S/c21-17(18-2-1-11-24-18)13-19-9-7-15(8-10-19)12-14-3-5-16(6-4-14)20(22)23/h1-11H,12-13H2/q+1.
What are the key properties of 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone has a molecular weight of 339.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 12012700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).