2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone

C16H12N3O4+ — CID 4619771

IUPAC2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
SMILESO=C(C[n+]1ccc(-c2ccco2)nc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N3O4/c20-15(12-3-1-4-13(9-12)19(21)22)10-18-7-6-14(17-11-18)16-5-2-8-23-16/h1-9,11H,10H2/q+1
InChIKeySILBBWPTGYLQRH-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.42
Rot. Bonds5

About 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone

2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (PubChem CID 4619771) has the molecular formula C16H12N3O4+ and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
PubChem CID4619771
Molecular FormulaC16H12N3O4+
Molecular Weight310.29 g/mol
Exact Mass310.08
IUPAC Name2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
SMILESO=C(C[n+]1ccc(-c2ccco2)nc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N3O4/c20-15(12-3-1-4-13(9-12)19(21)22)10-18-7-6-14(17-11-18)16-5-2-8-23-16/h1-9,11H,10H2/q+1
InChIKeySILBBWPTGYLQRH-UHFFFAOYSA-N
XLogP2.42
TPSA90.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 45053590
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
CID 121123486
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (CID 4619771) is 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone is O=C(C[n+]1ccc(-c2ccco2)nc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
The InChIKey is SILBBWPTGYLQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N3O4/c20-15(12-3-1-4-13(9-12)19(21)22)10-18-7-6-14(17-11-18)16-5-2-8-23-16/h1-9,11H,10H2/q+1.
What are the key properties of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone has a molecular weight of 310.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 4619771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).